Molecule SMILES: C1OC11COCC2NC12
Rotational constants A, B, C (GHz): 2.80592, 1.64691, 1.2405
Dipole moment mu (Debye): 2.5172
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1026.5402
Zero-point vibrational energy (Hartree): 0.14949
Internal energy at 0 K (Hartree): -439.033175
Internal energy at 298.15 K (Hartree): -439.025839
Enthalpy at 298.15 K (Hartree): -439.024894
Free energy at 298.15 K (Hartree): -439.06493
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1717.5341761031
Atomization energy at 298.15 K (kcal/mol): -1728.9284845251
Atomization enthalpy at 298.15 K (kcal/mol): -1739.003769029
Atomization free energy at 298.15 K (kcal/mol): -1594.327176516