Molecule SMILES: C1CN1c2c(nn[nH]2)O
Rotational constants A, B, C (GHz): 3.23868, 1.45319, 1.08807
Dipole moment mu (Debye): 3.1875
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1063.0737
Zero-point vibrational energy (Hartree): 0.114252
Internal energy at 0 K (Hartree): -450.084148
Internal energy at 298.15 K (Hartree): -450.076532
Enthalpy at 298.15 K (Hartree): -450.075588
Free energy at 298.15 K (Hartree): -450.117277
Heat capacity at 298.15 K (cal/mol K): 28.281
Atomization energy at 0 K (kcal/mol): -1440.383531091
Atomization energy at 298.15 K (kcal/mol): -1448.935223743
Atomization enthalpy at 298.15 K (kcal/mol): -1457.232147741
Atomization free energy at 298.15 K (kcal/mol): -1337.426874443