Molecule SMILES: CC(O)C1(C)C(C)C1C
Rotational constants A, B, C (GHz): 1.87657, 1.30117, 1.19367
Dipole moment mu (Debye): 1.3884
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1307.4586
Zero-point vibrational energy (Hartree): 0.225963
Internal energy at 0 K (Hartree): -389.487054
Internal energy at 298.15 K (Hartree): -389.475521
Enthalpy at 298.15 K (Hartree): -389.474576
Free energy at 298.15 K (Hartree): -389.523022
Heat capacity at 298.15 K (cal/mol K): 42.781
Atomization energy at 0 K (kcal/mol): -2286.5994978791
Atomization energy at 298.15 K (kcal/mol): -2301.581275254
Atomization enthalpy at 298.15 K (kcal/mol): -2315.807531793
Atomization free energy at 298.15 K (kcal/mol): -2119.801958098