Molecule SMILES: CN(CC=O)C1CC1
Rotational constants A, B, C (GHz): 5.40507, 1.01865, 0.94415
Dipole moment mu (Debye): 2.7506
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1250.3457
Zero-point vibrational energy (Hartree): 0.16331
Internal energy at 0 K (Hartree): -365.031454
Internal energy at 298.15 K (Hartree): -365.022477
Enthalpy at 298.15 K (Hartree): -365.021533
Free energy at 298.15 K (Hartree): -365.065824
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1756.635516911
Atomization energy at 298.15 K (kcal/mol): -1767.888635808
Atomization enthalpy at 298.15 K (kcal/mol): -1778.558171335
Atomization free energy at 298.15 K (kcal/mol): -1631.081633664