Molecule SMILES: CC(CC1CCO1)C=O
Rotational constants A, B, C (GHz): 3.27509, 0.80894, 0.75831
Dipole moment mu (Debye): 3.7326
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1585.5379
Zero-point vibrational energy (Hartree): 0.180522
Internal energy at 0 K (Hartree): -424.219066
Internal energy at 298.15 K (Hartree): -424.209005
Enthalpy at 298.15 K (Hartree): -424.208061
Free energy at 298.15 K (Hartree): -424.256203
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1982.4440030521
Atomization energy at 298.15 K (kcal/mol): -1994.7946351901
Atomization enthalpy at 298.15 K (kcal/mol): -2006.649535218
Atomization free energy at 298.15 K (kcal/mol): -1842.8659211641