Molecule SMILES: C1C=CCN(C=C1)C=O
Rotational constants A, B, C (GHz): 3.23054, 1.24046, 0.95628
Dipole moment mu (Debye): 3.8359
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1220.2844
Zero-point vibrational energy (Hartree): 0.149433
Internal energy at 0 K (Hartree): -401.978092
Internal energy at 298.15 K (Hartree): -401.969955
Enthalpy at 298.15 K (Hartree): -401.96901
Free energy at 298.15 K (Hartree): -402.011781
Heat capacity at 298.15 K (cal/mol K): 30.315
Atomization energy at 0 K (kcal/mol): -1819.644950619
Atomization energy at 298.15 K (kcal/mol): -1830.537251841
Atomization enthalpy at 298.15 K (kcal/mol): -1840.612536345
Atomization free energy at 298.15 K (kcal/mol): -1697.90757711