Molecule SMILES: CCC12CC1(C)C(C)O2
Rotational constants A, B, C (GHz): 2.44786, 1.28578, 1.07072
Dipole moment mu (Debye): 1.6054
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1296.7043
Zero-point vibrational energy (Hartree): 0.203552
Internal energy at 0 K (Hartree): -388.27203
Internal energy at 298.15 K (Hartree): -388.261961
Enthalpy at 298.15 K (Hartree): -388.261017
Free energy at 298.15 K (Hartree): -388.30663
Heat capacity at 298.15 K (cal/mol K): 37.995
Atomization energy at 0 K (kcal/mol): -2152.012622577
Atomization energy at 298.15 K (kcal/mol): -2166.1359676401
Atomization enthalpy at 298.15 K (kcal/mol): -2179.176859678
Atomization free energy at 298.15 K (kcal/mol): -1997.7276122561