Molecule SMILES: CC(C)(O)C1CC1(C)C
Rotational constants A, B, C (GHz): 2.49233, 1.11646, 1.07039
Dipole moment mu (Debye): 1.29
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1359.8656
Zero-point vibrational energy (Hartree): 0.22554
Internal energy at 0 K (Hartree): -389.488954
Internal energy at 298.15 K (Hartree): -389.477835
Enthalpy at 298.15 K (Hartree): -389.476891
Free energy at 298.15 K (Hartree): -389.524014
Heat capacity at 298.15 K (cal/mol K): 42.944
Atomization energy at 0 K (kcal/mol): -2287.791764979
Atomization energy at 298.15 K (kcal/mol): -2303.0333310801
Atomization enthalpy at 298.15 K (kcal/mol): -2317.260215128
Atomization free energy at 298.15 K (kcal/mol): -2120.424447026