Molecule SMILES: CCOC(=N)NC=NC
Rotational constants A, B, C (GHz): 2.16012, 1.05264, 0.7172
Dipole moment mu (Debye): 2.1992
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1605.7944
Zero-point vibrational energy (Hartree): 0.169099
Internal energy at 0 K (Hartree): -436.475813
Internal energy at 298.15 K (Hartree): -436.465081
Enthalpy at 298.15 K (Hartree): -436.464137
Free energy at 298.15 K (Hartree): -436.513634
Heat capacity at 298.15 K (cal/mol K): 36.897
Atomization energy at 0 K (kcal/mol): -1834.075775092
Atomization energy at 298.15 K (kcal/mol): -1845.115540929
Atomization enthalpy at 298.15 K (kcal/mol): -1856.377444952
Atomization free energy at 298.15 K (kcal/mol): -1700.9440931611