Molecule SMILES: CC1N=COCC1C=O
Rotational constants A, B, C (GHz): 2.7156, 1.32181, 1.04008
Dipole moment mu (Debye): 2.1368
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1161.5922
Zero-point vibrational energy (Hartree): 0.14788
Internal energy at 0 K (Hartree): -439.104508
Internal energy at 298.15 K (Hartree): -439.095944
Enthalpy at 298.15 K (Hartree): -439.094999
Free energy at 298.15 K (Hartree): -439.138264
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1762.2962756001
Atomization energy at 298.15 K (kcal/mol): -1772.92000297
Atomization enthalpy at 298.15 K (kcal/mol): -1782.995287474
Atomization free energy at 298.15 K (kcal/mol): -1640.344921522