Molecule SMILES: CC1COCC(C)C1=O
Rotational constants A, B, C (GHz): 2.1841, 1.62382, 1.00178
Dipole moment mu (Debye): 1.3636
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1226.8646
Zero-point vibrational energy (Hartree): 0.182448
Internal energy at 0 K (Hartree): -424.26292
Internal energy at 298.15 K (Hartree): -424.253652
Enthalpy at 298.15 K (Hartree): -424.252708
Free energy at 298.15 K (Hartree): -424.29681
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -2009.9627827381
Atomization energy at 298.15 K (kcal/mol): -2022.811029513
Atomization enthalpy at 298.15 K (kcal/mol): -2034.665929541
Atomization free energy at 298.15 K (kcal/mol): -1868.347179127