Molecule SMILES: CC1(C)CC(CO)C1=O
Rotational constants A, B, C (GHz): 2.90281, 1.09759, 0.99695
Dipole moment mu (Debye): 3.4026
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1312.086
Zero-point vibrational energy (Hartree): 0.18052
Internal energy at 0 K (Hartree): -424.241754
Internal energy at 298.15 K (Hartree): -424.231764
Enthalpy at 298.15 K (Hartree): -424.230819
Free energy at 298.15 K (Hartree): -424.276599
Heat capacity at 298.15 K (cal/mol K): 36.872
Atomization energy at 0 K (kcal/mol): -1996.6809272441
Atomization energy at 298.15 K (kcal/mol): -2009.0761125211
Atomization enthalpy at 298.15 K (kcal/mol): -2020.93038504
Atomization free energy at 298.15 K (kcal/mol): -1855.664594728