Molecule SMILES: OCCCC1(CO)CN1
Rotational constants A, B, C (GHz): 2.65051, 0.83098, 0.71445
Dipole moment mu (Debye): 3.3235
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1647.4729
Zero-point vibrational energy (Hartree): 0.193379
Internal energy at 0 K (Hartree): -441.446988
Internal energy at 298.15 K (Hartree): -441.436519
Enthalpy at 298.15 K (Hartree): -441.435575
Free energy at 298.15 K (Hartree): -441.483328
Heat capacity at 298.15 K (cal/mol K): 37.765
Atomization energy at 0 K (kcal/mol): -1976.520318092
Atomization energy at 298.15 K (kcal/mol): -1989.502851793
Atomization enthalpy at 298.15 K (kcal/mol): -2001.950747826
Atomization free energy at 298.15 K (kcal/mol): -1829.448523726