Molecule SMILES: CC1C2C3C(O)C3C12C
Rotational constants A, B, C (GHz): 2.27731, 1.62778, 1.21954
Dipole moment mu (Debye): 1.5115
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1131.2462
Zero-point vibrational energy (Hartree): 0.180844
Internal energy at 0 K (Hartree): -387.003453
Internal energy at 298.15 K (Hartree): -386.994151
Enthalpy at 298.15 K (Hartree): -386.993207
Free energy at 298.15 K (Hartree): -387.037133
Heat capacity at 298.15 K (cal/mol K): 35.783
Atomization energy at 0 K (kcal/mol): -1983.820757798
Atomization energy at 298.15 K (kcal/mol): -1996.6482967761
Atomization enthalpy at 298.15 K (kcal/mol): -2008.503196804
Atomization free energy at 298.15 K (kcal/mol): -1842.329400969