Molecule SMILES: CC1C2C3(O)CC3C12O
Rotational constants A, B, C (GHz): 2.30257, 1.55319, 1.22783
Dipole moment mu (Debye): 2.1862
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1101.1503
Zero-point vibrational energy (Hartree): 0.156716
Internal energy at 0 K (Hartree): -422.934464
Internal energy at 298.15 K (Hartree): -422.92547
Enthalpy at 298.15 K (Hartree): -422.924526
Free energy at 298.15 K (Hartree): -422.967619
Heat capacity at 298.15 K (cal/mol K): 35.135
Atomization energy at 0 K (kcal/mol): -1804.1963065481
Atomization energy at 298.15 K (kcal/mol): -1815.4393853011
Atomization enthalpy at 298.15 K (kcal/mol): -1826.1082933191
Atomization free energy at 298.15 K (kcal/mol): -1675.490445594