Molecule SMILES: OC1CC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.65005, 1.6868, 1.26582
Dipole moment mu (Debye): 3.1989
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1029.0037
Zero-point vibrational energy (Hartree): 0.161573
Internal energy at 0 K (Hartree): -423.044368
Internal energy at 298.15 K (Hartree): -423.036955
Enthalpy at 298.15 K (Hartree): -423.036011
Free energy at 298.15 K (Hartree): -423.076031
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1873.1620556841
Atomization energy at 298.15 K (kcal/mol): -1885.3972261661
Atomization enthalpy at 298.15 K (kcal/mol): -1896.066134184
Atomization free energy at 298.15 K (kcal/mol): -1743.519951302