Molecule SMILES: CCC1C2CC(O)C12C
Rotational constants A, B, C (GHz): 2.15448, 1.2982, 1.1329
Dipole moment mu (Debye): 1.3529
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1280.7533
Zero-point vibrational energy (Hartree): 0.204607
Internal energy at 0 K (Hartree): -388.269035
Internal energy at 298.15 K (Hartree): -388.259078
Enthalpy at 298.15 K (Hartree): -388.258134
Free energy at 298.15 K (Hartree): -388.303539
Heat capacity at 298.15 K (cal/mol K): 37.809
Atomization energy at 0 K (kcal/mol): -2150.133233122
Atomization energy at 298.15 K (kcal/mol): -2164.3268591931
Atomization enthalpy at 298.15 K (kcal/mol): -2177.367751231
Atomization free energy at 298.15 K (kcal/mol): -1995.7879819371