Molecule SMILES: CC1(C)C2C1C1CC2O1
Rotational constants A, B, C (GHz): 3.42248, 1.44618, 1.28282
Dipole moment mu (Debye): 1.6496
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1080.9435
Zero-point vibrational energy (Hartree): 0.183293
Internal energy at 0 K (Hartree): -387.043311
Internal energy at 298.15 K (Hartree): -387.035431
Enthalpy at 298.15 K (Hartree): -387.034487
Free energy at 298.15 K (Hartree): -387.075082
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -2008.8320115201
Atomization energy at 298.15 K (kcal/mol): -2022.5518682961
Atomization enthalpy at 298.15 K (kcal/mol): -2034.406768324
Atomization free energy at 298.15 K (kcal/mol): -1866.1427400101