Molecule SMILES: C1CN1c2c(n[nH]n2)O
Rotational constants A, B, C (GHz): 3.17306, 1.40129, 1.0515
Dipole moment mu (Debye): 2.6643
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1096.7253
Zero-point vibrational energy (Hartree): 0.114681
Internal energy at 0 K (Hartree): -450.090926
Internal energy at 298.15 K (Hartree): -450.083272
Enthalpy at 298.15 K (Hartree): -450.082328
Free energy at 298.15 K (Hartree): -450.124211
Heat capacity at 298.15 K (cal/mol K): 28.233
Atomization energy at 0 K (kcal/mol): -1444.636787093
Atomization energy at 298.15 K (kcal/mol): -1453.164634403
Atomization enthalpy at 298.15 K (kcal/mol): -1461.461558401
Atomization free energy at 298.15 K (kcal/mol): -1341.778021849