Molecule SMILES: OC1CC1CC1CC1
Rotational constants A, B, C (GHz): 4.64107, 1.05567, 0.99273
Dipole moment mu (Debye): 1.3239
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1247.56
Zero-point vibrational energy (Hartree): 0.176612
Internal energy at 0 K (Hartree): -348.969693
Internal energy at 298.15 K (Hartree): -348.961119
Enthalpy at 298.15 K (Hartree): -348.960175
Free energy at 298.15 K (Hartree): -349.003436
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1866.484104906
Atomization energy at 298.15 K (kcal/mol): -1878.8792901831
Atomization enthalpy at 298.15 K (kcal/mol): -1890.141821715
Atomization free energy at 298.15 K (kcal/mol): -1734.159399549