Molecule SMILES: CN(C)c1c([nH]cn1)O
Rotational constants A, B, C (GHz): 2.60025, 1.54295, 0.98917
Dipole moment mu (Debye): 3.1189
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.1683
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1176.064
Zero-point vibrational energy (Hartree): 0.147706
Internal energy at 0 K (Hartree): -435.280721
Internal energy at 298.15 K (Hartree): -435.271427
Enthalpy at 298.15 K (Hartree): -435.270483
Free energy at 298.15 K (Hartree): -435.315122
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1711.9964091781
Atomization energy at 298.15 K (kcal/mol): -1722.1614274691
Atomization enthalpy at 298.15 K (kcal/mol): -1732.237339482
Atomization free energy at 298.15 K (kcal/mol): -1590.089608239