Molecule SMILES: CC1OC2C3CC1CC23
Rotational constants A, B, C (GHz): 2.85521, 1.70523, 1.54489
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 985.4622
Zero-point vibrational energy (Hartree): 0.186088
Internal energy at 0 K (Hartree): -387.101945
Internal energy at 298.15 K (Hartree): -387.094757
Enthalpy at 298.15 K (Hartree): -387.093812
Free energy at 298.15 K (Hartree): -387.133228
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -2045.6253742261
Atomization energy at 298.15 K (kcal/mol): -2059.77946723
Atomization enthalpy at 298.15 K (kcal/mol): -2071.633739749
Atomization free energy at 298.15 K (kcal/mol): -1902.629878324