Molecule SMILES: O=C1NCC=CC2OC12
Rotational constants A, B, C (GHz): 2.4945, 1.81523, 1.30725
Dipole moment mu (Debye): 3.4155
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 976.3448
Zero-point vibrational energy (Hartree): 0.126581
Internal energy at 0 K (Hartree): -437.895498
Internal energy at 298.15 K (Hartree): -437.888243
Enthalpy at 298.15 K (Hartree): -437.887299
Free energy at 298.15 K (Hartree): -437.927107
Heat capacity at 298.15 K (cal/mol K): 28.364
Atomization energy at 0 K (kcal/mol): -1631.483239424
Atomization energy at 298.15 K (kcal/mol): -1641.151270587
Atomization enthalpy at 298.15 K (kcal/mol): -1650.04119059
Atomization free energy at 298.15 K (kcal/mol): -1521.555585295