Molecule SMILES: CN(C)c1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 3.95062, 1.08558, 0.87224
Dipole moment mu (Debye): 2.3245
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.1685
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1313.0207
Zero-point vibrational energy (Hartree): 0.147599
Internal energy at 0 K (Hartree): -435.287811
Internal energy at 298.15 K (Hartree): -435.278267
Enthalpy at 298.15 K (Hartree): -435.277323
Free energy at 298.15 K (Hartree): -435.32403
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1716.445447988
Atomization energy at 298.15 K (kcal/mol): -1726.4535890291
Atomization enthalpy at 298.15 K (kcal/mol): -1736.529501042
Atomization free energy at 298.15 K (kcal/mol): -1595.679458411