Molecule SMILES: CC1OC2COC=NC12
Rotational constants A, B, C (GHz): 2.76231, 1.68717, 1.35319
Dipole moment mu (Debye): 1.4301
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 997.9109
Zero-point vibrational energy (Hartree): 0.149396
Internal energy at 0 K (Hartree): -439.082789
Internal energy at 298.15 K (Hartree): -439.07513
Enthalpy at 298.15 K (Hartree): -439.074186
Free energy at 298.15 K (Hartree): -439.115158
Heat capacity at 298.15 K (cal/mol K): 29.113
Atomization energy at 0 K (kcal/mol): -1748.6674076291
Atomization energy at 298.15 K (kcal/mol): -1759.8590306441
Atomization enthalpy at 298.15 K (kcal/mol): -1769.934942657
Atomization free energy at 298.15 K (kcal/mol): -1625.845698568