Molecule SMILES: CC1C2C3C(O)C2(C)C13
Rotational constants A, B, C (GHz): 2.9516, 1.3686, 1.11413
Dipole moment mu (Debye): 1.5787
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1178.8943
Zero-point vibrational energy (Hartree): 0.181576
Internal energy at 0 K (Hartree): -387.023288
Internal energy at 298.15 K (Hartree): -387.014562
Enthalpy at 298.15 K (Hartree): -387.013618
Free energy at 298.15 K (Hartree): -387.055979
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1996.267398813
Atomization energy at 298.15 K (kcal/mol): -2009.4563829751
Atomization enthalpy at 298.15 K (kcal/mol): -2021.311283003
Atomization free energy at 298.15 K (kcal/mol): -1854.155435583