Molecule SMILES: OCCN1CC1CO
Rotational constants A, B, C (GHz): 4.19902, 1.12257, 1.02636
Dipole moment mu (Debye): 3.8635
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1189.5668
Zero-point vibrational energy (Hartree): 0.164747
Internal energy at 0 K (Hartree): -402.150526
Internal energy at 298.15 K (Hartree): -402.141522
Enthalpy at 298.15 K (Hartree): -402.140578
Free energy at 298.15 K (Hartree): -402.184607
Heat capacity at 298.15 K (cal/mol K): 32.359
Atomization energy at 0 K (kcal/mol): -1694.678415796
Atomization energy at 298.15 K (kcal/mol): -1705.913964441
Atomization enthalpy at 298.15 K (kcal/mol): -1716.583499968
Atomization free energy at 298.15 K (kcal/mol): -1568.6871587761