Molecule SMILES: CN(C)c1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 2.64813, 1.32989, 1.07855
Dipole moment mu (Debye): 3.1228
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1182.4414
Zero-point vibrational energy (Hartree): 0.147881
Internal energy at 0 K (Hartree): -435.28518
Internal energy at 298.15 K (Hartree): -435.276021
Enthalpy at 298.15 K (Hartree): -435.275076
Free energy at 298.15 K (Hartree): -435.319527
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1714.7944718091
Atomization energy at 298.15 K (kcal/mol): -1725.044203815
Atomization enthalpy at 298.15 K (kcal/mol): -1735.119488319
Atomization free energy at 298.15 K (kcal/mol): -1592.853785384