Molecule SMILES: C1C2C3OC4CN2C1C34
Rotational constants A, B, C (GHz): 3.22648, 2.16817, 1.87085
Dipole moment mu (Debye): 1.6667
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 806.8947
Zero-point vibrational energy (Hartree): 0.152638
Internal energy at 0 K (Hartree): -401.909939
Internal energy at 298.15 K (Hartree): -401.904491
Enthalpy at 298.15 K (Hartree): -401.903547
Free energy at 298.15 K (Hartree): -401.939379
Heat capacity at 298.15 K (cal/mol K): 24.5
Atomization energy at 0 K (kcal/mol): -1776.8783297421
Atomization energy at 298.15 K (kcal/mol): -1789.458002665
Atomization enthalpy at 298.15 K (kcal/mol): -1799.533914678
Atomization free energy at 298.15 K (kcal/mol): -1652.474670492