Molecule SMILES: OCC1NC2C1NC2=O
Rotational constants A, B, C (GHz): 3.19226, 1.13324, 1.11479
Dipole moment mu (Debye): 3.7095
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1151.5615
Zero-point vibrational energy (Hartree): 0.137468
Internal energy at 0 K (Hartree): -455.120464
Internal energy at 298.15 K (Hartree): -455.112478
Enthalpy at 298.15 K (Hartree): -455.111534
Free energy at 298.15 K (Hartree): -455.15346
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1623.7046378601
Atomization energy at 298.15 K (kcal/mol): -1633.801885179
Atomization enthalpy at 298.15 K (kcal/mol): -1643.284801187
Atomization free energy at 298.15 K (kcal/mol): -1507.6537509091