Molecule SMILES: CC1(CC(C1)O)C
Rotational constants A, B, C (GHz): 4.77422, 1.7673, 1.65623
Dipole moment mu (Debye): 1.5303
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 850.7327
Zero-point vibrational energy (Hartree): 0.170464
Internal energy at 0 K (Hartree): -310.915653
Internal energy at 298.15 K (Hartree): -310.907707
Enthalpy at 298.15 K (Hartree): -310.906762
Free energy at 298.15 K (Hartree): -310.947014
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1736.4215694941
Atomization energy at 298.15 K (kcal/mol): -1748.3216501701
Atomization enthalpy at 298.15 K (kcal/mol): -1758.991185697
Atomization free energy at 298.15 K (kcal/mol): -1611.7292561041