Molecule SMILES: CC12CCC1C1CC21O
Rotational constants A, B, C (GHz): 2.39922, 1.81546, 1.3516
Dipole moment mu (Debye): 1.4389
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1041.0696
Zero-point vibrational energy (Hartree): 0.182391
Internal energy at 0 K (Hartree): -387.04029
Internal energy at 298.15 K (Hartree): -387.032032
Enthalpy at 298.15 K (Hartree): -387.031087
Free energy at 298.15 K (Hartree): -387.072245
Heat capacity at 298.15 K (cal/mol K): 34.029
Atomization energy at 0 K (kcal/mol): -2006.9363068311
Atomization energy at 298.15 K (kcal/mol): -2020.4189652051
Atomization enthalpy at 298.15 K (kcal/mol): -2032.273237724
Atomization free energy at 298.15 K (kcal/mol): -1864.3624969771