Molecule SMILES: CC12CC1CCCC2O
Rotational constants A, B, C (GHz): 2.11964, 1.70166, 1.17913
Dipole moment mu (Debye): 1.4478
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1162.5955
Zero-point vibrational energy (Hartree): 0.20722
Internal energy at 0 K (Hartree): -388.300037
Internal energy at 298.15 K (Hartree): -388.291108
Enthalpy at 298.15 K (Hartree): -388.290164
Free energy at 298.15 K (Hartree): -388.332933
Heat capacity at 298.15 K (cal/mol K): 35.806
Atomization energy at 0 K (kcal/mol): -2169.58726714
Atomization energy at 298.15 K (kcal/mol): -2184.4259724631
Atomization enthalpy at 298.15 K (kcal/mol): -2197.466864501
Atomization free energy at 298.15 K (kcal/mol): -2014.2329814831