Molecule SMILES: CC(O)C1C(C)C1(C)C
Rotational constants A, B, C (GHz): 1.99179, 1.23674, 1.00335
Dipole moment mu (Debye): 1.4001
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1395.0872
Zero-point vibrational energy (Hartree): 0.225695
Internal energy at 0 K (Hartree): -389.489982
Internal energy at 298.15 K (Hartree): -389.478419
Enthalpy at 298.15 K (Hartree): -389.477475
Free energy at 298.15 K (Hartree): -389.52617
Heat capacity at 298.15 K (cal/mol K): 42.78
Atomization energy at 0 K (kcal/mol): -2288.436844231
Atomization energy at 298.15 K (kcal/mol): -2303.399796336
Atomization enthalpy at 298.15 K (kcal/mol): -2317.626680384
Atomization free energy at 298.15 K (kcal/mol): -2121.77735643