Molecule SMILES: CC1OC2=NCCOC12
Rotational constants A, B, C (GHz): 2.9885, 1.59628, 1.23064
Dipole moment mu (Debye): 2.4071
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1041.2946
Zero-point vibrational energy (Hartree): 0.148827
Internal energy at 0 K (Hartree): -439.072486
Internal energy at 298.15 K (Hartree): -439.064673
Enthalpy at 298.15 K (Hartree): -439.063728
Free energy at 298.15 K (Hartree): -439.104882
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -1742.2021824021
Atomization energy at 298.15 K (kcal/mol): -1753.2971690311
Atomization enthalpy at 298.15 K (kcal/mol): -1763.3724535351
Atomization free energy at 298.15 K (kcal/mol): -1619.397416084