Molecule SMILES: OC1CC1C1CC1
Rotational constants A, B, C (GHz): 4.92317, 2.00128, 1.72544
Dipole moment mu (Debye): 1.4416
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 779.3468
Zero-point vibrational energy (Hartree): 0.148281
Internal energy at 0 K (Hartree): -309.680682
Internal energy at 298.15 K (Hartree): -309.673425
Enthalpy at 298.15 K (Hartree): -309.672481
Free energy at 298.15 K (Hartree): -309.712101
Heat capacity at 298.15 K (cal/mol K): 27.252
Atomization energy at 0 K (kcal/mol): -1589.317772169
Atomization energy at 298.15 K (kcal/mol): -1599.873101058
Atomization enthalpy at 298.15 K (kcal/mol): -1609.357272084
Atomization free energy at 298.15 K (kcal/mol): -1478.032816073