Molecule SMILES: OCC1CCCNC1=O
Rotational constants A, B, C (GHz): 2.85005, 1.29076, 0.9395
Dipole moment mu (Debye): 5.2935
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1252.5017
Zero-point vibrational energy (Hartree): 0.17403
Internal energy at 0 K (Hartree): -440.338151
Internal energy at 298.15 K (Hartree): -440.329715
Enthalpy at 298.15 K (Hartree): -440.328771
Free energy at 298.15 K (Hartree): -440.371443
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1908.5667409731
Atomization energy at 298.15 K (kcal/mol): -1921.0478949831
Atomization enthalpy at 298.15 K (kcal/mol): -1932.309799006
Atomization free energy at 298.15 K (kcal/mol): -1772.9532609471