Molecule SMILES: COC1CC2CCC1C2
Rotational constants A, B, C (GHz): 3.01603, 1.2974, 1.22544
Dipole moment mu (Debye): 0.9857
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1174.6098
Zero-point vibrational energy (Hartree): 0.208978
Internal energy at 0 K (Hartree): -388.307162
Internal energy at 298.15 K (Hartree): -388.298982
Enthalpy at 298.15 K (Hartree): -388.298037
Free energy at 298.15 K (Hartree): -388.339875
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -2174.0582687651
Atomization energy at 298.15 K (kcal/mol): -2189.3669783291
Atomization enthalpy at 298.15 K (kcal/mol): -2202.407242858
Atomization free energy at 298.15 K (kcal/mol): -2018.5891489611