Molecule SMILES: N=C1NC(=N)C2(CC2)O1
Rotational constants A, B, C (GHz): 2.89873, 1.57598, 1.11146
Dipole moment mu (Debye): 2.6231
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1067.8334
Zero-point vibrational energy (Hartree): 0.125557
Internal energy at 0 K (Hartree): -434.085628
Internal energy at 298.15 K (Hartree): -434.077935
Enthalpy at 298.15 K (Hartree): -434.076991
Free energy at 298.15 K (Hartree): -434.117895
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1589.916415755
Atomization energy at 298.15 K (kcal/mol): -1599.308970467
Atomization enthalpy at 298.15 K (kcal/mol): -1608.19889047
Atomization free energy at 298.15 K (kcal/mol): -1480.041472382