Molecule SMILES: CC1CN(C1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.04736, 1.09476, 0.85468
Dipole moment mu (Debye): 3.2157
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1348.3105
Zero-point vibrational energy (Hartree): 0.146195
Internal energy at 0 K (Hartree): -439.107325
Internal energy at 298.15 K (Hartree): -439.097979
Enthalpy at 298.15 K (Hartree): -439.097035
Free energy at 298.15 K (Hartree): -439.14254
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1764.063968453
Atomization energy at 298.15 K (kcal/mol): -1774.1969837851
Atomization enthalpy at 298.15 K (kcal/mol): -1784.272895798
Atomization free energy at 298.15 K (kcal/mol): -1643.028150006