Molecule SMILES: CC1C2C3CCC2(O)C13
Rotational constants A, B, C (GHz): 2.76549, 1.65348, 1.20756
Dipole moment mu (Debye): 1.3331
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1094.4255
Zero-point vibrational energy (Hartree): 0.183847
Internal energy at 0 K (Hartree): -387.060452
Internal energy at 298.15 K (Hartree): -387.052514
Enthalpy at 298.15 K (Hartree): -387.05157
Free energy at 298.15 K (Hartree): -387.092238
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -2019.5881432891
Atomization energy at 298.15 K (kcal/mol): -2033.2716045431
Atomization enthalpy at 298.15 K (kcal/mol): -2045.126504571
Atomization free energy at 298.15 K (kcal/mol): -1876.9082844141