Molecule SMILES: CN(C)c1c(ocn1)N
Rotational constants A, B, C (GHz): 2.66207, 1.35559, 1.09391
Dipole moment mu (Debye): 1.9736
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1169.7088
Zero-point vibrational energy (Hartree): 0.148027
Internal energy at 0 K (Hartree): -435.279326
Internal energy at 298.15 K (Hartree): -435.27025
Enthalpy at 298.15 K (Hartree): -435.269306
Free energy at 298.15 K (Hartree): -435.313356
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1711.121034123
Atomization energy at 298.15 K (kcal/mol): -1721.422849376
Atomization enthalpy at 298.15 K (kcal/mol): -1731.498761389
Atomization free energy at 298.15 K (kcal/mol): -1588.981427345