Molecule SMILES: OC1C2CC2C=CC1=O
Rotational constants A, B, C (GHz): 2.50778, 1.83048, 1.20994
Dipole moment mu (Debye): 3.6689
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1013.622
Zero-point vibrational energy (Hartree): 0.137459
Internal energy at 0 K (Hartree): -421.847132
Internal energy at 298.15 K (Hartree): -421.839731
Enthalpy at 298.15 K (Hartree): -421.838787
Free energy at 298.15 K (Hartree): -421.878895
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1749.7373104741
Atomization energy at 298.15 K (kcal/mol): -1760.2029055761
Atomization enthalpy at 298.15 K (kcal/mol): -1769.685821584
Atomization free energy at 298.15 K (kcal/mol): -1633.528918764