Molecule SMILES: CC1CC(=O)CC1C=O
Rotational constants A, B, C (GHz): 2.51035, 1.26142, 0.96481
Dipole moment mu (Debye): 2.0696
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1242.0777
Zero-point vibrational energy (Hartree): 0.157501
Internal energy at 0 K (Hartree): -423.072426
Internal energy at 298.15 K (Hartree): -423.063313
Enthalpy at 298.15 K (Hartree): -423.062369
Free energy at 298.15 K (Hartree): -423.107118
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1890.7687032061
Atomization energy at 298.15 K (kcal/mol): -1901.937108388
Atomization enthalpy at 298.15 K (kcal/mol): -1912.606016406
Atomization free energy at 298.15 K (kcal/mol): -1763.027323585