Molecule SMILES: NC1=NCC2OC12C#C
Rotational constants A, B, C (GHz): 2.66064, 1.69194, 1.18015
Dipole moment mu (Debye): 2.0264
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1022.4368
Zero-point vibrational energy (Hartree): 0.112293
Internal energy at 0 K (Hartree): -416.765299
Internal energy at 298.15 K (Hartree): -416.757391
Enthalpy at 298.15 K (Hartree): -416.756447
Free energy at 298.15 K (Hartree): -416.797356
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1537.853876552
Atomization energy at 298.15 K (kcal/mol): -1546.223591594
Atomization enthalpy at 298.15 K (kcal/mol): -1554.520515592
Atomization free energy at 298.15 K (kcal/mol): -1434.840744094