Molecule SMILES: CC12CC1C1OC1C2
Rotational constants A, B, C (GHz): 4.14262, 1.96048, 1.66113
Dipole moment mu (Debye): 1.8787
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 835.2725
Zero-point vibrational energy (Hartree): 0.154949
Internal energy at 0 K (Hartree): -347.786958
Internal energy at 298.15 K (Hartree): -347.780194
Enthalpy at 298.15 K (Hartree): -347.77925
Free energy at 298.15 K (Hartree): -347.817368
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1752.1588677051
Atomization energy at 298.15 K (kcal/mol): -1763.9127387841
Atomization enthalpy at 298.15 K (kcal/mol): -1773.989278306
Atomization free energy at 298.15 K (kcal/mol): -1631.113636623