Molecule SMILES: CCC1(CO)CN=CO1
Rotational constants A, B, C (GHz): 2.04679, 1.5829, 1.18711
Dipole moment mu (Debye): 2.2528
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1147.804
Zero-point vibrational energy (Hartree): 0.171033
Internal energy at 0 K (Hartree): -440.302778
Internal energy at 298.15 K (Hartree): -440.293591
Enthalpy at 298.15 K (Hartree): -440.292647
Free energy at 298.15 K (Hartree): -440.336803
Heat capacity at 298.15 K (cal/mol K): 34.139
Atomization energy at 0 K (kcal/mol): -1886.3698651161
Atomization energy at 298.15 K (kcal/mol): -1898.379759867
Atomization enthalpy at 298.15 K (kcal/mol): -1909.64166389
Atomization free energy at 298.15 K (kcal/mol): -1751.216349187