Molecule SMILES: OCCC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.10793, 1.04955, 0.86503
Dipole moment mu (Debye): 1.9699
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1331.2048
Zero-point vibrational energy (Hartree): 0.146978
Internal energy at 0 K (Hartree): -439.049139
Internal energy at 298.15 K (Hartree): -439.040352
Enthalpy at 298.15 K (Hartree): -439.039408
Free energy at 298.15 K (Hartree): -439.083259
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1727.5517297791
Atomization energy at 298.15 K (kcal/mol): -1738.035522642
Atomization enthalpy at 298.15 K (kcal/mol): -1748.111434655
Atomization free energy at 298.15 K (kcal/mol): -1605.8287889771