Molecule SMILES: OC1C2CC(C2)CC1=O
Rotational constants A, B, C (GHz): 2.59064, 1.74335, 1.28813
Dipole moment mu (Debye): 2.88
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1016.8193
Zero-point vibrational energy (Hartree): 0.161103
Internal energy at 0 K (Hartree): -423.044831
Internal energy at 298.15 K (Hartree): -423.037383
Enthalpy at 298.15 K (Hartree): -423.036438
Free energy at 298.15 K (Hartree): -423.076649
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1873.4525923511
Atomization energy at 298.15 K (kcal/mol): -1885.665800018
Atomization enthalpy at 298.15 K (kcal/mol): -1896.334080527
Atomization free energy at 298.15 K (kcal/mol): -1743.9077518641