Molecule SMILES: OC1COC2=NCCC12
Rotational constants A, B, C (GHz): 2.84173, 1.67006, 1.24559
Dipole moment mu (Debye): 4.4737
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1023.9747
Zero-point vibrational energy (Hartree): 0.15031
Internal energy at 0 K (Hartree): -439.101957
Internal energy at 298.15 K (Hartree): -439.094487
Enthalpy at 298.15 K (Hartree): -439.093543
Free energy at 298.15 K (Hartree): -439.133828
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1760.6955001411
Atomization energy at 298.15 K (kcal/mol): -1772.005722357
Atomization enthalpy at 298.15 K (kcal/mol): -1782.08163437
Atomization free energy at 298.15 K (kcal/mol): -1637.561291598