Molecule SMILES: CN(C)c1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 2.57273, 1.36381, 1.08707
Dipole moment mu (Debye): 3.9483
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1171.5445
Zero-point vibrational energy (Hartree): 0.148202
Internal energy at 0 K (Hartree): -435.261138
Internal energy at 298.15 K (Hartree): -435.252049
Enthalpy at 298.15 K (Hartree): -435.251105
Free energy at 298.15 K (Hartree): -435.295253
Heat capacity at 298.15 K (cal/mol K): 33.292
Atomization energy at 0 K (kcal/mol): -1699.7079004311
Atomization energy at 298.15 K (kcal/mol): -1710.001558067
Atomization enthalpy at 298.15 K (kcal/mol): -1720.07747008
Atomization free energy at 298.15 K (kcal/mol): -1577.621631918