Molecule SMILES: CC1C2N1CC(O)C2=O
Rotational constants A, B, C (GHz): 2.64567, 1.46908, 1.24122
Dipole moment mu (Debye): 2.6895
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1071.1277
Zero-point vibrational energy (Hartree): 0.147587
Internal energy at 0 K (Hartree): -439.07664
Internal energy at 298.15 K (Hartree): -439.068302
Enthalpy at 298.15 K (Hartree): -439.067358
Free energy at 298.15 K (Hartree): -439.109549
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1744.808854788
Atomization energy at 298.15 K (kcal/mol): -1755.5743991921
Atomization enthalpy at 298.15 K (kcal/mol): -1765.650311205
Atomization free energy at 298.15 K (kcal/mol): -1622.3260005871