Molecule SMILES: COC1CC1C1CCC1
Rotational constants A, B, C (GHz): 2.77557, 1.05056, 0.84445
Dipole moment mu (Debye): 1.0174
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1458.0582
Zero-point vibrational energy (Hartree): 0.20548
Internal energy at 0 K (Hartree): -388.253085
Internal energy at 298.15 K (Hartree): -388.24357
Enthalpy at 298.15 K (Hartree): -388.242626
Free energy at 298.15 K (Hartree): -388.287947
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -2140.124464572
Atomization energy at 298.15 K (kcal/mol): -2154.5954496211
Atomization enthalpy at 298.15 K (kcal/mol): -2167.636341659
Atomization free energy at 298.15 K (kcal/mol): -1986.003861609