Molecule SMILES: COC12CC1NC2=NC
Rotational constants A, B, C (GHz): 2.45404, 1.41738, 1.00732
Dipole moment mu (Debye): 2.269
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1232.4998
Zero-point vibrational energy (Hartree): 0.158091
Internal energy at 0 K (Hartree): -419.152449
Internal energy at 298.15 K (Hartree): -419.14318
Enthalpy at 298.15 K (Hartree): -419.142235
Free energy at 298.15 K (Hartree): -419.186732
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1780.108746074
Atomization energy at 298.15 K (kcal/mol): -1791.178632343
Atomization enthalpy at 298.15 K (kcal/mol): -1801.846912852
Atomization free energy at 298.15 K (kcal/mol): -1651.7505251061