Molecule SMILES: OC12CC=CC1OC2=N
Rotational constants A, B, C (GHz): 2.63879, 1.70956, 1.4127
Dipole moment mu (Debye): 1.5557
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 958.4737
Zero-point vibrational energy (Hartree): 0.124724
Internal energy at 0 K (Hartree): -437.890592
Internal energy at 298.15 K (Hartree): -437.882843
Enthalpy at 298.15 K (Hartree): -437.881899
Free energy at 298.15 K (Hartree): -437.923035
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1628.4046802701
Atomization energy at 298.15 K (kcal/mol): -1637.762721987
Atomization enthalpy at 298.15 K (kcal/mol): -1646.65264199
Atomization free energy at 298.15 K (kcal/mol): -1519.0003686471