Molecule SMILES: CC12CCC(O1)C2CO
Rotational constants A, B, C (GHz): 2.54567, 1.42665, 1.11375
Dipole moment mu (Debye): 1.4846
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1175.6723
Zero-point vibrational energy (Hartree): 0.182702
Internal energy at 0 K (Hartree): -424.20963
Internal energy at 298.15 K (Hartree): -424.200846
Enthalpy at 298.15 K (Hartree): -424.199902
Free energy at 298.15 K (Hartree): -424.242787
Heat capacity at 298.15 K (cal/mol K): 34.093
Atomization energy at 0 K (kcal/mol): -1976.5228281281
Atomization energy at 298.15 K (kcal/mol): -1989.6747892591
Atomization enthalpy at 298.15 K (kcal/mol): -2001.5296892871
Atomization free energy at 298.15 K (kcal/mol): -1834.4472604201