Molecule SMILES: OC1CCC(=O)C=CC1
Rotational constants A, B, C (GHz): 3.02329, 1.18573, 0.88645
Dipole moment mu (Debye): 3.7662
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1280.2902
Zero-point vibrational energy (Hartree): 0.160153
Internal energy at 0 K (Hartree): -423.054806
Internal energy at 298.15 K (Hartree): -423.04629
Enthalpy at 298.15 K (Hartree): -423.045346
Free energy at 298.15 K (Hartree): -423.088351
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1879.711994626
Atomization energy at 298.15 K (kcal/mol): -1891.255022681
Atomization enthalpy at 298.15 K (kcal/mol): -1901.923930699
Atomization free energy at 298.15 K (kcal/mol): -1751.2508621821