Molecule SMILES: N=COC1COCC=C1
Rotational constants A, B, C (GHz): 4.58418, 0.89977, 0.78812
Dipole moment mu (Debye): 2.5944
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1426.6715
Zero-point vibrational energy (Hartree): 0.148121
Internal energy at 0 K (Hartree): -439.078608
Internal energy at 298.15 K (Hartree): -439.070188
Enthalpy at 298.15 K (Hartree): -439.069244
Free energy at 298.15 K (Hartree): -439.112649
Heat capacity at 298.15 K (cal/mol K): 30.781
Atomization energy at 0 K (kcal/mol): -1746.0437925
Atomization energy at 298.15 K (kcal/mol): -1756.757881166
Atomization enthalpy at 298.15 K (kcal/mol): -1766.833793179
Atomization free energy at 298.15 K (kcal/mol): -1624.271278487