Molecule SMILES: CC1(CN1)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.14394, 1.40195, 1.09086
Dipole moment mu (Debye): 2.5548
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1172.3234
Zero-point vibrational energy (Hartree): 0.144303
Internal energy at 0 K (Hartree): -439.072854
Internal energy at 298.15 K (Hartree): -439.063176
Enthalpy at 298.15 K (Hartree): -439.062232
Free energy at 298.15 K (Hartree): -439.108334
Heat capacity at 298.15 K (cal/mol K): 33.947
Atomization energy at 0 K (kcal/mol): -1742.4331057141
Atomization energy at 298.15 K (kcal/mol): -1752.3577880581
Atomization enthalpy at 298.15 K (kcal/mol): -1762.433700071
Atomization free energy at 298.15 K (kcal/mol): -1621.563577152