Molecule SMILES: CCCC12CC1CO2
Rotational constants A, B, C (GHz): 5.06278, 1.14265, 1.05804
Dipole moment mu (Debye): 1.4816
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1204.0732
Zero-point vibrational energy (Hartree): 0.176505
Internal energy at 0 K (Hartree): -348.969556
Internal energy at 298.15 K (Hartree): -348.961196
Enthalpy at 298.15 K (Hartree): -348.960252
Free energy at 298.15 K (Hartree): -349.002761
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1866.3981361731
Atomization energy at 298.15 K (kcal/mol): -1878.927608376
Atomization enthalpy at 298.15 K (kcal/mol): -1890.190139908
Atomization free energy at 298.15 K (kcal/mol): -1733.7358309741