Molecule SMILES: N=C1CC2CC2OCO1
Rotational constants A, B, C (GHz): 2.85068, 1.57523, 1.12001
Dipole moment mu (Debye): 2.3071
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1078.1642
Zero-point vibrational energy (Hartree): 0.149732
Internal energy at 0 K (Hartree): -439.074623
Internal energy at 298.15 K (Hartree): -439.067056
Enthalpy at 298.15 K (Hartree): -439.066112
Free energy at 298.15 K (Hartree): -439.106814
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -1743.543169135
Atomization energy at 298.15 K (kcal/mol): -1754.792522978
Atomization enthalpy at 298.15 K (kcal/mol): -1764.868434991
Atomization free energy at 298.15 K (kcal/mol): -1620.609763472