Molecule SMILES: CN(C)c1nc(no1)O
Rotational constants A, B, C (GHz): 4.06581, 1.12659, 0.8926
Dipole moment mu (Debye): 4.7986
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1256.1891
Zero-point vibrational energy (Hartree): 0.124228
Internal energy at 0 K (Hartree): -471.209765
Internal energy at 298.15 K (Hartree): -471.200829
Enthalpy at 298.15 K (Hartree): -471.199885
Free energy at 298.15 K (Hartree): -471.243947
Heat capacity at 298.15 K (cal/mol K): 31.203
Atomization energy at 0 K (kcal/mol): -1531.137647725
Atomization energy at 298.15 K (kcal/mol): -1539.749581241
Atomization enthalpy at 298.15 K (kcal/mol): -1548.639501244
Atomization free energy at 298.15 K (kcal/mol): -1422.208360415