Molecule SMILES: CC1=CC(O)C2CC12C
Rotational constants A, B, C (GHz): 2.50971, 1.47958, 1.09452
Dipole moment mu (Debye): 2.1311
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1186.1859
Zero-point vibrational energy (Hartree): 0.18191
Internal energy at 0 K (Hartree): -387.096354
Internal energy at 298.15 K (Hartree): -387.08719
Enthalpy at 298.15 K (Hartree): -387.086246
Free energy at 298.15 K (Hartree): -387.129515
Heat capacity at 298.15 K (cal/mol K): 35.694
Atomization energy at 0 K (kcal/mol): -2042.1169714071
Atomization energy at 298.15 K (kcal/mol): -2055.0311066271
Atomization enthalpy at 298.15 K (kcal/mol): -2066.886006655
Atomization free energy at 298.15 K (kcal/mol): -1900.2999374071