Molecule SMILES: CN(C)c1nc([nH]n1)O
Rotational constants A, B, C (GHz): 4.01918, 1.11854, 0.88868
Dipole moment mu (Debye): 1.1264
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1274.085
Zero-point vibrational energy (Hartree): 0.136995
Internal energy at 0 K (Hartree): -451.350459
Internal energy at 298.15 K (Hartree): -451.341441
Enthalpy at 298.15 K (Hartree): -451.340496
Free energy at 298.15 K (Hartree): -451.384223
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1607.153460476
Atomization energy at 298.15 K (kcal/mol): -1616.602490998
Atomization enthalpy at 298.15 K (kcal/mol): -1626.084779497
Atomization free energy at 298.15 K (kcal/mol): -1491.2243102711