Molecule SMILES: COC1C2CC2CC1C
Rotational constants A, B, C (GHz): 1.96263, 1.82734, 1.10583
Dipole moment mu (Debye): 1.0825
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1199.604
Zero-point vibrational energy (Hartree): 0.206556
Internal energy at 0 K (Hartree): -388.283978
Internal energy at 298.15 K (Hartree): -388.274892
Enthalpy at 298.15 K (Hartree): -388.273948
Free energy at 298.15 K (Hartree): -388.31754
Heat capacity at 298.15 K (cal/mol K): 35.223
Atomization energy at 0 K (kcal/mol): -2159.510100109
Atomization energy at 298.15 K (kcal/mol): -2174.2502865191
Atomization enthalpy at 298.15 K (kcal/mol): -2187.291178557
Atomization free energy at 298.15 K (kcal/mol): -2004.5737354461