Molecule SMILES: OC1CC2=NON=C2C1
Rotational constants A, B, C (GHz): 4.63561, 1.21548, 0.99253
Dipole moment mu (Debye): 4.5775
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1110.577
Zero-point vibrational energy (Hartree): 0.113932
Internal energy at 0 K (Hartree): -453.907065
Internal energy at 298.15 K (Hartree): -453.900019
Enthalpy at 298.15 K (Hartree): -453.899075
Free energy at 298.15 K (Hartree): -453.938686
Heat capacity at 298.15 K (cal/mol K): 27.182
Atomization energy at 0 K (kcal/mol): -1490.137464683
Atomization energy at 298.15 K (kcal/mol): -1499.047464974
Atomization enthalpy at 298.15 K (kcal/mol): -1507.3443889721
Atomization free energy at 298.15 K (kcal/mol): -1386.594714629