Molecule SMILES: COC=NC1CC2OC12
Rotational constants A, B, C (GHz): 4.00573, 0.91888, 0.8222
Dipole moment mu (Debye): 1.9798
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1422.9606
Zero-point vibrational energy (Hartree): 0.146046
Internal energy at 0 K (Hartree): -439.028537
Internal energy at 298.15 K (Hartree): -439.019613
Enthalpy at 298.15 K (Hartree): -439.018669
Free energy at 298.15 K (Hartree): -439.063394
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -1714.623789361
Atomization energy at 298.15 K (kcal/mol): -1725.021613491
Atomization enthalpy at 298.15 K (kcal/mol): -1735.097525504
Atomization free energy at 298.15 K (kcal/mol): -1593.3633226921