Molecule SMILES: CN(C)c1cnc([nH]1)O
Rotational constants A, B, C (GHz): 4.07074, 1.03618, 0.88007
Dipole moment mu (Debye): 2.3495
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.1792
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1322.4071
Zero-point vibrational energy (Hartree): 0.148325
Internal energy at 0 K (Hartree): -435.292401
Internal energy at 298.15 K (Hartree): -435.283386
Enthalpy at 298.15 K (Hartree): -435.282442
Free energy at 298.15 K (Hartree): -435.326245
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1719.325714298
Atomization energy at 298.15 K (kcal/mol): -1729.6658076001
Atomization enthalpy at 298.15 K (kcal/mol): -1739.741719613
Atomization free energy at 298.15 K (kcal/mol): -1597.069390846