Molecule SMILES: OCCC1CN1CCO
Rotational constants A, B, C (GHz): 4.45372, 0.62127, 0.58667
Dipole moment mu (Debye): 2.6211
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1918.5021
Zero-point vibrational energy (Hartree): 0.192705
Internal energy at 0 K (Hartree): -441.436558
Internal energy at 298.15 K (Hartree): -441.425942
Enthalpy at 298.15 K (Hartree): -441.424997
Free energy at 298.15 K (Hartree): -441.473689
Heat capacity at 298.15 K (cal/mol K): 37.647
Atomization energy at 0 K (kcal/mol): -1969.975399222
Atomization energy at 298.15 K (kcal/mol): -1982.8656891001
Atomization enthalpy at 298.15 K (kcal/mol): -1995.312957624
Atomization free energy at 298.15 K (kcal/mol): -1823.399964475