Molecule SMILES: CC1COC1COC=N
Rotational constants A, B, C (GHz): 3.68801, 0.88753, 0.77334
Dipole moment mu (Debye): 4.8184
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1504.8851
Zero-point vibrational energy (Hartree): 0.169926
Internal energy at 0 K (Hartree): -440.259751
Internal energy at 298.15 K (Hartree): -440.250035
Enthalpy at 298.15 K (Hartree): -440.24909
Free energy at 298.15 K (Hartree): -440.296042
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -1859.3700353731
Atomization energy at 298.15 K (kcal/mol): -1871.0479778631
Atomization enthalpy at 298.15 K (kcal/mol): -1882.309254377
Atomization free energy at 298.15 K (kcal/mol): -1725.638454838