Molecule SMILES: CCN1C(=N)OCC1=O
Rotational constants A, B, C (GHz): 2.11313, 1.80728, 1.05599
Dipole moment mu (Debye): 0.994
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1125.2121
Zero-point vibrational energy (Hartree): 0.137019
Internal energy at 0 K (Hartree): -455.212295
Internal energy at 298.15 K (Hartree): -455.203821
Enthalpy at 298.15 K (Hartree): -455.202877
Free energy at 298.15 K (Hartree): -455.245963
Heat capacity at 298.15 K (cal/mol K): 30.725
Atomization energy at 0 K (kcal/mol): -1681.329416839
Atomization energy at 298.15 K (kcal/mol): -1691.120439766
Atomization enthalpy at 298.15 K (kcal/mol): -1700.603355774
Atomization free energy at 298.15 K (kcal/mol): -1565.700215936