Molecule SMILES: CN=C1OCCOC1=N
Rotational constants A, B, C (GHz): 2.53661, 1.55644, 1.02826
Dipole moment mu (Debye): 4.7914
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1152.6845
Zero-point vibrational energy (Hartree): 0.136098
Internal energy at 0 K (Hartree): -455.149046
Internal energy at 298.15 K (Hartree): -455.140426
Enthalpy at 298.15 K (Hartree): -455.139482
Free energy at 298.15 K (Hartree): -455.183371
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1641.640100098
Atomization energy at 298.15 K (kcal/mol): -1651.339506711
Atomization enthalpy at 298.15 K (kcal/mol): -1660.822422719
Atomization free energy at 298.15 K (kcal/mol): -1526.423172608