Molecule SMILES: CCC1(CO1)C1CCO1
Rotational constants A, B, C (GHz): 3.15012, 1.18143, 0.98379
Dipole moment mu (Debye): 2.0212
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1285.6678
Zero-point vibrational energy (Hartree): 0.181643
Internal energy at 0 K (Hartree): -424.189359
Internal energy at 298.15 K (Hartree): -424.18007
Enthalpy at 298.15 K (Hartree): -424.179126
Free energy at 298.15 K (Hartree): -424.224112
Heat capacity at 298.15 K (cal/mol K): 34.084
Atomization energy at 0 K (kcal/mol): -1963.8025931891
Atomization energy at 298.15 K (kcal/mol): -1976.637662275
Atomization enthalpy at 298.15 K (kcal/mol): -1988.492562303
Atomization free energy at 298.15 K (kcal/mol): -1822.728529845