Molecule SMILES: CN=c1[nH]c(nn1C)O
Rotational constants A, B, C (GHz): 2.4485, 1.45128, 0.9218
Dipole moment mu (Debye): 2.4506
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1237.8645
Zero-point vibrational energy (Hartree): 0.135203
Internal energy at 0 K (Hartree): -451.335039
Internal energy at 298.15 K (Hartree): -451.325262
Enthalpy at 298.15 K (Hartree): -451.324318
Free energy at 298.15 K (Hartree): -451.37094
Heat capacity at 298.15 K (cal/mol K): 33.568
Atomization energy at 0 K (kcal/mol): -1597.477271696
Atomization energy at 298.15 K (kcal/mol): -1606.450022887
Atomization enthalpy at 298.15 K (kcal/mol): -1615.932938895
Atomization free energy at 298.15 K (kcal/mol): -1482.889108224