Molecule SMILES: OC1C2CC2CCC1=O
Rotational constants A, B, C (GHz): 2.27312, 1.82501, 1.21666
Dipole moment mu (Debye): 3.1484
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1054.7422
Zero-point vibrational energy (Hartree): 0.160797
Internal energy at 0 K (Hartree): -423.045457
Internal energy at 298.15 K (Hartree): -423.037484
Enthalpy at 298.15 K (Hartree): -423.03654
Free energy at 298.15 K (Hartree): -423.078133
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1873.8454129851
Atomization energy at 298.15 K (kcal/mol): -1885.7291784271
Atomization enthalpy at 298.15 K (kcal/mol): -1896.398086445
Atomization free energy at 298.15 K (kcal/mol): -1744.8389752201