Molecule SMILES: O=CC12CC1CC=C2
Rotational constants A, B, C (GHz): 3.99022, 1.79188, 1.46418
Dipole moment mu (Debye): 3.2924
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 872.7297
Zero-point vibrational energy (Hartree): 0.131225
Internal energy at 0 K (Hartree): -346.616353
Internal energy at 298.15 K (Hartree): -346.609557
Enthalpy at 298.15 K (Hartree): -346.608613
Free energy at 298.15 K (Hartree): -346.647258
Heat capacity at 298.15 K (cal/mol K): 26.311
Atomization energy at 0 K (kcal/mol): -1645.445314674
Atomization energy at 298.15 K (kcal/mol): -1655.401999977
Atomization enthalpy at 298.15 K (kcal/mol): -1664.292547489
Atomization free energy at 298.15 K (kcal/mol): -1538.081662319