Molecule SMILES: CN=C1OC2C(N)C12N
Rotational constants A, B, C (GHz): 2.51904, 1.35747, 1.12603
Dipole moment mu (Debye): 1.2594
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1170.689
Zero-point vibrational energy (Hartree): 0.147324
Internal energy at 0 K (Hartree): -435.213384
Internal energy at 298.15 K (Hartree): -435.204021
Enthalpy at 298.15 K (Hartree): -435.203077
Free energy at 298.15 K (Hartree): -435.24743
Heat capacity at 298.15 K (cal/mol K): 34.307
Atomization energy at 0 K (kcal/mol): -1669.7418356451
Atomization energy at 298.15 K (kcal/mol): -1679.863555815
Atomization enthalpy at 298.15 K (kcal/mol): -1689.939467828
Atomization free energy at 298.15 K (kcal/mol): -1547.612269011