Molecule SMILES: OCC1NC=NCC1=O
Rotational constants A, B, C (GHz): 2.4932, 1.48562, 0.99811
Dipole moment mu (Debye): 3.4028
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1152.1461
Zero-point vibrational energy (Hartree): 0.136788
Internal energy at 0 K (Hartree): -455.162315
Internal energy at 298.15 K (Hartree): -455.153699
Enthalpy at 298.15 K (Hartree): -455.152755
Free energy at 298.15 K (Hartree): -455.196423
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1649.966517019
Atomization energy at 298.15 K (kcal/mol): -1659.6684336681
Atomization enthalpy at 298.15 K (kcal/mol): -1669.151349676
Atomization free energy at 298.15 K (kcal/mol): -1534.613420076