Molecule SMILES: O=CCC1COC=NC1
Rotational constants A, B, C (GHz): 3.98361, 0.93859, 0.79695
Dipole moment mu (Debye): 1.076
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1381.0992
Zero-point vibrational energy (Hartree): 0.148062
Internal energy at 0 K (Hartree): -439.105061
Internal energy at 298.15 K (Hartree): -439.096506
Enthalpy at 298.15 K (Hartree): -439.095562
Free energy at 298.15 K (Hartree): -439.139643
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1762.6432880771
Atomization energy at 298.15 K (kcal/mol): -1773.272663028
Atomization enthalpy at 298.15 K (kcal/mol): -1783.348575041
Atomization free energy at 298.15 K (kcal/mol): -1641.210256433