Molecule SMILES: OC1CCCC1O
Rotational constants A, B, C (GHz): 3.60712, 2.7382, 1.79845
Dipole moment mu (Debye): 0.7072
Isotropic polarizability alpha (Bohr^3): 59.22
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 732.0326
Zero-point vibrational energy (Hartree): 0.149853
Internal energy at 0 K (Hartree): -346.865438
Internal energy at 298.15 K (Hartree): -346.858287
Enthalpy at 298.15 K (Hartree): -346.857343
Free energy at 298.15 K (Hartree): -346.896859
Heat capacity at 298.15 K (cal/mol K): 26.8
Atomization energy at 0 K (kcal/mol): -1568.57797221
Atomization energy at 298.15 K (kcal/mol): -1579.199189544
Atomization enthalpy at 298.15 K (kcal/mol): -1588.68336057
Atomization free energy at 298.15 K (kcal/mol): -1457.03824746