Molecule SMILES: N=C1OCCCCC1=O
Rotational constants A, B, C (GHz): 2.22465, 1.78294, 1.16045
Dipole moment mu (Debye): 4.8808
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1078.1847
Zero-point vibrational energy (Hartree): 0.148783
Internal energy at 0 K (Hartree): -439.105098
Internal energy at 298.15 K (Hartree): -439.096784
Enthalpy at 298.15 K (Hartree): -439.09584
Free energy at 298.15 K (Hartree): -439.138803
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1762.66650591
Atomization energy at 298.15 K (kcal/mol): -1773.44711053
Atomization enthalpy at 298.15 K (kcal/mol): -1783.523022543
Atomization free energy at 298.15 K (kcal/mol): -1640.683148873