Molecule SMILES: C1OC1C1C=CC2CC12
Rotational constants A, B, C (GHz): 3.7848, 1.18823, 1.0028
Dipole moment mu (Debye): 1.6303
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1202.1761
Zero-point vibrational energy (Hartree): 0.160569
Internal energy at 0 K (Hartree): -385.858702
Internal energy at 298.15 K (Hartree): -385.851128
Enthalpy at 298.15 K (Hartree): -385.850183
Free energy at 298.15 K (Hartree): -385.891112
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1893.330822453
Atomization energy at 298.15 K (kcal/mol): -1905.4655914951
Atomization enthalpy at 298.15 K (kcal/mol): -1916.133872004
Atomization free energy at 298.15 K (kcal/mol): -1764.4134909661