Molecule SMILES: N=COC1=NC=CN1
Rotational constants A, B, C (GHz): 8.01949, 1.26192, 1.09035
Dipole moment mu (Debye): 2.2057
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1010.1421
Zero-point vibrational energy (Hartree): 0.097445
Internal energy at 0 K (Hartree): -394.813323
Internal energy at 298.15 K (Hartree): -394.806423
Enthalpy at 298.15 K (Hartree): -394.805479
Free energy at 298.15 K (Hartree): -394.845195
Heat capacity at 298.15 K (cal/mol K): 24.561
Atomization energy at 0 K (kcal/mol): -1323.233248372
Atomization energy at 298.15 K (kcal/mol): -1330.45713198
Atomization enthalpy at 298.15 K (kcal/mol): -1337.568691477
Atomization free energy at 298.15 K (kcal/mol): -1235.608519121