Molecule SMILES: OC1CC1CC1CO1
Rotational constants A, B, C (GHz): 5.50515, 1.00298, 0.93147
Dipole moment mu (Debye): 2.1394
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1251.2655
Zero-point vibrational energy (Hartree): 0.15279
Internal energy at 0 K (Hartree): -384.893663
Internal energy at 298.15 K (Hartree): -384.885375
Enthalpy at 298.15 K (Hartree): -384.884431
Free energy at 298.15 K (Hartree): -384.927117
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1682.4413627871
Atomization energy at 298.15 K (kcal/mol): -1693.2382826411
Atomization enthalpy at 298.15 K (kcal/mol): -1703.314822163
Atomization free energy at 298.15 K (kcal/mol): -1563.050245429