Molecule SMILES: CC1C2(CC2)CC1(C)O
Rotational constants A, B, C (GHz): 2.49454, 1.30601, 1.15108
Dipole moment mu (Debye): 1.2642
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1225.8507
Zero-point vibrational energy (Hartree): 0.203827
Internal energy at 0 K (Hartree): -388.274976
Internal energy at 298.15 K (Hartree): -388.265212
Enthalpy at 298.15 K (Hartree): -388.264268
Free energy at 298.15 K (Hartree): -388.308759
Heat capacity at 298.15 K (cal/mol K): 38.487
Atomization energy at 0 K (kcal/mol): -2153.861264091
Atomization energy at 298.15 K (kcal/mol): -2168.1759993991
Atomization enthalpy at 298.15 K (kcal/mol): -2181.216891437
Atomization free energy at 298.15 K (kcal/mol): -1999.0635789171