Molecule SMILES: OC12CN(C1)CC2C=O
Rotational constants A, B, C (GHz): 2.53401, 1.70319, 1.31928
Dipole moment mu (Debye): 2.8188
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1000.1309
Zero-point vibrational energy (Hartree): 0.148477
Internal energy at 0 K (Hartree): -439.053269
Internal energy at 298.15 K (Hartree): -439.045477
Enthalpy at 298.15 K (Hartree): -439.044533
Free energy at 298.15 K (Hartree): -439.085611
Heat capacity at 298.15 K (cal/mol K): 30.346
Atomization energy at 0 K (kcal/mol): -1730.143341949
Atomization energy at 298.15 K (kcal/mol): -1741.251506267
Atomization enthalpy at 298.15 K (kcal/mol): -1751.32741828
Atomization free energy at 298.15 K (kcal/mol): -1607.304690145