Molecule SMILES: CC12N=COC11CC2C1
Rotational constants A, B, C (GHz): 2.61908, 2.11969, 1.65736
Dipole moment mu (Debye): 1.4506
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 886.5886
Zero-point vibrational energy (Hartree): 0.149132
Internal energy at 0 K (Hartree): -401.872347
Internal energy at 298.15 K (Hartree): -401.865496
Enthalpy at 298.15 K (Hartree): -401.864552
Free energy at 298.15 K (Hartree): -401.90305
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1753.289011414
Atomization energy at 298.15 K (kcal/mol): -1764.98828921
Atomization enthalpy at 298.15 K (kcal/mol): -1775.064201223
Atomization free energy at 298.15 K (kcal/mol): -1629.677896031