Molecule SMILES: CC(=O)C1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.01544, 1.22766, 1.17435
Dipole moment mu (Debye): 2.0576
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1109.6024
Zero-point vibrational energy (Hartree): 0.14738
Internal energy at 0 K (Hartree): -401.895076
Internal energy at 298.15 K (Hartree): -401.887211
Enthalpy at 298.15 K (Hartree): -401.886267
Free energy at 298.15 K (Hartree): -401.928108
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1767.5516634751
Atomization energy at 298.15 K (kcal/mol): -1778.614647145
Atomization enthalpy at 298.15 K (kcal/mol): -1788.690559158
Atomization free energy at 298.15 K (kcal/mol): -1645.402016553