Molecule SMILES: CC1C(O)C11COC=N1
Rotational constants A, B, C (GHz): 2.91809, 1.2585, 1.21792
Dipole moment mu (Debye): 1.9632
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1116.4033
Zero-point vibrational energy (Hartree): 0.147677
Internal energy at 0 K (Hartree): -439.079647
Internal energy at 298.15 K (Hartree): -439.071105
Enthalpy at 298.15 K (Hartree): -439.07016
Free energy at 298.15 K (Hartree): -439.112797
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1746.6957743511
Atomization energy at 298.15 K (kcal/mol): -1757.333306919
Atomization enthalpy at 298.15 K (kcal/mol): -1767.408591423
Atomization free energy at 298.15 K (kcal/mol): -1624.364149819