Molecule SMILES: C1C2OC2C2=NOC=C12
Rotational constants A, B, C (GHz): 4.06815, 1.58427, 1.23677
Dipole moment mu (Debye): 3.753
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 938.7596
Zero-point vibrational energy (Hartree): 0.103388
Internal energy at 0 K (Hartree): -436.656087
Internal energy at 298.15 K (Hartree): -436.65008
Enthalpy at 298.15 K (Hartree): -436.649136
Free energy at 298.15 K (Hartree): -436.686452
Heat capacity at 298.15 K (cal/mol K): 24.081
Atomization energy at 0 K (kcal/mol): -1481.5933021391
Atomization energy at 298.15 K (kcal/mol): -1490.267359046
Atomization enthalpy at 298.15 K (kcal/mol): -1497.971287039
Atomization free energy at 298.15 K (kcal/mol): -1384.255988586