Molecule SMILES: CC(C)C1CC1C(C)O
Rotational constants A, B, C (GHz): 2.69984, 0.95515, 0.88296
Dipole moment mu (Debye): 1.4538
Isotropic polarizability alpha (Bohr^3): 89.6
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1525.4268
Zero-point vibrational energy (Hartree): 0.226901
Internal energy at 0 K (Hartree): -389.487417
Internal energy at 298.15 K (Hartree): -389.476417
Enthalpy at 298.15 K (Hartree): -389.475472
Free energy at 298.15 K (Hartree): -389.523392
Heat capacity at 298.15 K (cal/mol K): 41.359
Atomization energy at 0 K (kcal/mol): -2286.8272836461
Atomization energy at 298.15 K (kcal/mol): -2302.1435233181
Atomization enthalpy at 298.15 K (kcal/mol): -2316.369779857
Atomization free energy at 298.15 K (kcal/mol): -2120.0341364281