Molecule SMILES: OCC1NCCNC1=O
Rotational constants A, B, C (GHz): 2.57784, 1.45144, 1.06623
Dipole moment mu (Debye): 4.2135
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1155.8046
Zero-point vibrational energy (Hartree): 0.162339
Internal energy at 0 K (Hartree): -456.370896
Internal energy at 298.15 K (Hartree): -456.362491
Enthalpy at 298.15 K (Hartree): -456.361547
Free energy at 298.15 K (Hartree): -456.404173
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -1780.5103518341
Atomization energy at 298.15 K (kcal/mol): -1792.12177837
Atomization enthalpy at 298.15 K (kcal/mol): -1802.790686388
Atomization free energy at 298.15 K (kcal/mol): -1651.2648331401