Molecule SMILES: CC1CN(CC1O)C=O
Rotational constants A, B, C (GHz): 3.27386, 1.08116, 0.91466
Dipole moment mu (Debye): 3.5032
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1312.3491
Zero-point vibrational energy (Hartree): 0.171172
Internal energy at 0 K (Hartree): -440.322419
Internal energy at 298.15 K (Hartree): -440.313046
Enthalpy at 298.15 K (Hartree): -440.312101
Free energy at 298.15 K (Hartree): -440.357072
Heat capacity at 298.15 K (cal/mol K): 34.167
Atomization energy at 0 K (kcal/mol): -1898.6947693851
Atomization energy at 298.15 K (kcal/mol): -1910.587947462
Atomization enthalpy at 298.15 K (kcal/mol): -1921.849223976
Atomization free energy at 298.15 K (kcal/mol): -1763.9353291081