Molecule SMILES: OC1C2CC1C=CC2
Rotational constants A, B, C (GHz): 3.73293, 1.97875, 1.75404
Dipole moment mu (Debye): 1.1292
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 820.6661
Zero-point vibrational energy (Hartree): 0.156344
Internal energy at 0 K (Hartree): -347.79648
Internal energy at 298.15 K (Hartree): -347.789897
Enthalpy at 298.15 K (Hartree): -347.788953
Free energy at 298.15 K (Hartree): -347.826635
Heat capacity at 298.15 K (cal/mol K): 27.32
Atomization energy at 0 K (kcal/mol): -1758.134008403
Atomization energy at 298.15 K (kcal/mol): -1770.001458611
Atomization enthalpy at 298.15 K (kcal/mol): -1780.077998133
Atomization free energy at 298.15 K (kcal/mol): -1636.9287625261