Molecule SMILES: CC1CC1(C)OC(C)=O
Rotational constants A, B, C (GHz): 3.44015, 0.96872, 0.92164
Dipole moment mu (Debye): 1.8219
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1408.774
Zero-point vibrational energy (Hartree): 0.178726
Internal energy at 0 K (Hartree): -424.261356
Internal energy at 298.15 K (Hartree): -424.250775
Enthalpy at 298.15 K (Hartree): -424.249831
Free energy at 298.15 K (Hartree): -424.297367
Heat capacity at 298.15 K (cal/mol K): 37.87
Atomization energy at 0 K (kcal/mol): -2008.981358662
Atomization energy at 298.15 K (kcal/mol): -2021.00568612
Atomization enthalpy at 298.15 K (kcal/mol): -2032.860586148
Atomization free energy at 298.15 K (kcal/mol): -1868.6967016401