Molecule SMILES: CC1OCC2=C1NC=N2
Rotational constants A, B, C (GHz): 3.14525, 1.58818, 1.12416
Dipole moment mu (Debye): 3.8201
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1061.0515
Zero-point vibrational energy (Hartree): 0.138675
Internal energy at 0 K (Hartree): -418.036519
Internal energy at 298.15 K (Hartree): -418.028977
Enthalpy at 298.15 K (Hartree): -418.028033
Free energy at 298.15 K (Hartree): -418.068733
Heat capacity at 298.15 K (cal/mol K): 28.655
Atomization energy at 0 K (kcal/mol): -1707.7042476181
Atomization energy at 298.15 K (kcal/mol): -1718.0807364421
Atomization enthalpy at 298.15 K (kcal/mol): -1727.56365245
Atomization free energy at 298.15 K (kcal/mol): -1591.418672301