Molecule SMILES: OC1CC=CC2CC12
Rotational constants A, B, C (GHz): 3.18728, 2.16947, 1.49072
Dipole moment mu (Debye): 1.0769
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 870.369
Zero-point vibrational energy (Hartree): 0.155805
Internal energy at 0 K (Hartree): -347.80252
Internal energy at 298.15 K (Hartree): -347.79544
Enthalpy at 298.15 K (Hartree): -347.794496
Free energy at 298.15 K (Hartree): -347.833427
Heat capacity at 298.15 K (cal/mol K): 28.384
Atomization energy at 0 K (kcal/mol): -1761.9241627631
Atomization energy at 298.15 K (kcal/mol): -1773.479740998
Atomization enthalpy at 298.15 K (kcal/mol): -1783.55628052
Atomization free energy at 298.15 K (kcal/mol): -1641.190803654