Molecule SMILES: N=C1OCC1NC1CC1
Rotational constants A, B, C (GHz): 3.60886, 0.98126, 0.84947
Dipole moment mu (Debye): 2.7029
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1385.6618
Zero-point vibrational energy (Hartree): 0.159872
Internal energy at 0 K (Hartree): -419.168844
Internal energy at 298.15 K (Hartree): -419.16021
Enthalpy at 298.15 K (Hartree): -419.159266
Free energy at 298.15 K (Hartree): -419.20318
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1790.396756129
Atomization energy at 298.15 K (kcal/mol): -1801.865110613
Atomization enthalpy at 298.15 K (kcal/mol): -1812.534018631
Atomization free energy at 298.15 K (kcal/mol): -1662.071793138