Molecule SMILES: OC1C=CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.20176, 1.85416, 1.42156
Dipole moment mu (Debye): 3.9338
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 978.9635
Zero-point vibrational energy (Hartree): 0.136832
Internal energy at 0 K (Hartree): -421.834569
Internal energy at 298.15 K (Hartree): -421.826718
Enthalpy at 298.15 K (Hartree): -421.825774
Free energy at 298.15 K (Hartree): -421.866811
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1741.8539149071
Atomization energy at 298.15 K (kcal/mol): -1752.0371309591
Atomization enthalpy at 298.15 K (kcal/mol): -1761.520046967
Atomization free energy at 298.15 K (kcal/mol): -1625.9461000081