Molecule SMILES: OCC1=NC=NOC1=N
Rotational constants A, B, C (GHz): 2.79056, 1.5142, 0.9875
Dipole moment mu (Debye): 1.101
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0991
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1101.8255
Zero-point vibrational energy (Hartree): 0.100542
Internal energy at 0 K (Hartree): -469.972455
Internal energy at 298.15 K (Hartree): -469.964593
Enthalpy at 298.15 K (Hartree): -469.963649
Free energy at 298.15 K (Hartree): -470.005378
Heat capacity at 298.15 K (cal/mol K): 28.448
Atomization energy at 0 K (kcal/mol): -1382.566106849
Atomization energy at 298.15 K (kcal/mol): -1390.074879543
Atomization enthalpy at 298.15 K (kcal/mol): -1397.778807536
Atomization free energy at 298.15 K (kcal/mol): -1286.21774748