Molecule SMILES: CC(C)C12CC1C(O)C2
Rotational constants A, B, C (GHz): 3.4823, 1.0259, 0.92312
Dipole moment mu (Debye): 1.495
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1381.3949
Zero-point vibrational energy (Hartree): 0.204633
Internal energy at 0 K (Hartree): -388.268254
Internal energy at 298.15 K (Hartree): -388.258471
Enthalpy at 298.15 K (Hartree): -388.257526
Free energy at 298.15 K (Hartree): -388.302602
Heat capacity at 298.15 K (cal/mol K): 37.641
Atomization energy at 0 K (kcal/mol): -2149.6431485931
Atomization energy at 298.15 K (kcal/mol): -2163.9459612301
Atomization enthalpy at 298.15 K (kcal/mol): -2176.986225759
Atomization free energy at 298.15 K (kcal/mol): -1995.2000060041