Molecule SMILES: OC1CC1CC1CCC1
Rotational constants A, B, C (GHz): 3.92041, 0.78402, 0.73149
Dipole moment mu (Debye): 1.3194
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1640.9464
Zero-point vibrational energy (Hartree): 0.205833
Internal energy at 0 K (Hartree): -388.260788
Internal energy at 298.15 K (Hartree): -388.251326
Enthalpy at 298.15 K (Hartree): -388.250382
Free energy at 298.15 K (Hartree): -388.295873
Heat capacity at 298.15 K (cal/mol K): 35.894
Atomization energy at 0 K (kcal/mol): -2144.958166399
Atomization energy at 298.15 K (kcal/mol): -2159.4624094251
Atomization enthalpy at 298.15 K (kcal/mol): -2172.503301463
Atomization free energy at 298.15 K (kcal/mol): -1990.977497943