Molecule SMILES: CC1CC2(CC2(C)O)C1
Rotational constants A, B, C (GHz): 3.14075, 1.01294, 0.95575
Dipole moment mu (Debye): 1.181
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1397.6991
Zero-point vibrational energy (Hartree): 0.203588
Internal energy at 0 K (Hartree): -388.273319
Internal energy at 298.15 K (Hartree): -388.263348
Enthalpy at 298.15 K (Hartree): -388.262403
Free energy at 298.15 K (Hartree): -388.30788
Heat capacity at 298.15 K (cal/mol K): 38.425
Atomization energy at 0 K (kcal/mol): -2152.8214816781
Atomization energy at 298.15 K (kcal/mol): -2167.0063226231
Atomization enthalpy at 298.15 K (kcal/mol): -2180.046587152
Atomization free energy at 298.15 K (kcal/mol): -1998.5119985061