Molecule SMILES: O=CC1N=C2NC3C1C23
Rotational constants A, B, C (GHz): 3.74594, 1.41688, 1.31421
Dipole moment mu (Debye): 3.9131
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 968.7324
Zero-point vibrational energy (Hartree): 0.1115
Internal energy at 0 K (Hartree): -416.666407
Internal energy at 298.15 K (Hartree): -416.659428
Enthalpy at 298.15 K (Hartree): -416.658483
Free energy at 298.15 K (Hartree): -416.698252
Heat capacity at 298.15 K (cal/mol K): 26.98
Atomization energy at 0 K (kcal/mol): -1475.798256524
Atomization energy at 298.15 K (kcal/mol): -1484.750927427
Atomization enthalpy at 298.15 K (kcal/mol): -1493.047223916
Atomization free energy at 298.15 K (kcal/mol): -1372.6520921581