Molecule SMILES: COCC12CC1OC2=N
Rotational constants A, B, C (GHz): 2.77751, 1.33651, 1.02304
Dipole moment mu (Debye): 1.7465
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1180.3998
Zero-point vibrational energy (Hartree): 0.14664
Internal energy at 0 K (Hartree): -439.038858
Internal energy at 298.15 K (Hartree): -439.030099
Enthalpy at 298.15 K (Hartree): -439.029155
Free energy at 298.15 K (Hartree): -439.073087
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1721.1003097501
Atomization energy at 298.15 K (kcal/mol): -1731.601672865
Atomization enthalpy at 298.15 K (kcal/mol): -1741.677584878
Atomization free energy at 298.15 K (kcal/mol): -1599.4457674291