Molecule SMILES: COC1CC2CC1C2C
Rotational constants A, B, C (GHz): 3.13325, 1.174, 1.0561
Dipole moment mu (Debye): 0.8829
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1284.9772
Zero-point vibrational energy (Hartree): 0.207052
Internal energy at 0 K (Hartree): -388.274493
Internal energy at 298.15 K (Hartree): -388.265746
Enthalpy at 298.15 K (Hartree): -388.264802
Free energy at 298.15 K (Hartree): -388.307608
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -2153.5581772441
Atomization energy at 298.15 K (kcal/mol): -2168.511089205
Atomization enthalpy at 298.15 K (kcal/mol): -2181.551981243
Atomization free energy at 298.15 K (kcal/mol): -1998.341316058