Molecule SMILES: OC12CC(C=C1)C1CC21
Rotational constants A, B, C (GHz): 2.54105, 1.98047, 1.66725
Dipole moment mu (Debye): 1.275
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 909.1459
Zero-point vibrational energy (Hartree): 0.16156
Internal energy at 0 K (Hartree): -385.867458
Internal energy at 298.15 K (Hartree): -385.860661
Enthalpy at 298.15 K (Hartree): -385.859717
Free energy at 298.15 K (Hartree): -385.897902
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1898.825291257
Atomization energy at 298.15 K (kcal/mol): -1911.4476347921
Atomization enthalpy at 298.15 K (kcal/mol): -1922.11654281
Atomization free energy at 298.15 K (kcal/mol): -1768.674277076