Molecule SMILES: COC12CCC1CC2C
Rotational constants A, B, C (GHz): 2.01372, 1.64642, 1.23319
Dipole moment mu (Debye): 0.9794
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1176.5399
Zero-point vibrational energy (Hartree): 0.204923
Internal energy at 0 K (Hartree): -388.261249
Internal energy at 298.15 K (Hartree): -388.251746
Enthalpy at 298.15 K (Hartree): -388.250802
Free energy at 298.15 K (Hartree): -388.295723
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -2145.2474480481
Atomization energy at 298.15 K (kcal/mol): -2159.7259632051
Atomization enthalpy at 298.15 K (kcal/mol): -2172.766855243
Atomization free energy at 298.15 K (kcal/mol): -1990.883371593