Molecule SMILES: C1OC23CCN=C2NC13
Rotational constants A, B, C (GHz): 3.34284, 1.73396, 1.32936
Dipole moment mu (Debye): 3.1256
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 958.9895
Zero-point vibrational energy (Hartree): 0.138251
Internal energy at 0 K (Hartree): -417.956479
Internal energy at 298.15 K (Hartree): -417.949561
Enthalpy at 298.15 K (Hartree): -417.948617
Free energy at 298.15 K (Hartree): -417.987634
Heat capacity at 298.15 K (cal/mol K): 27.679
Atomization energy at 0 K (kcal/mol): -1657.478427258
Atomization energy at 298.15 K (kcal/mol): -1668.2464816981
Atomization enthalpy at 298.15 K (kcal/mol): -1677.729397706
Atomization free energy at 298.15 K (kcal/mol): -1540.52831991