Molecule SMILES: CC1OC=NC11COC1
Rotational constants A, B, C (GHz): 2.79645, 1.52535, 1.19458
Dipole moment mu (Debye): 2.3247
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1062.6741
Zero-point vibrational energy (Hartree): 0.148449
Internal energy at 0 K (Hartree): -439.078486
Internal energy at 298.15 K (Hartree): -439.070487
Enthalpy at 298.15 K (Hartree): -439.069543
Free energy at 298.15 K (Hartree): -439.111943
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1745.967236402
Atomization energy at 298.15 K (kcal/mol): -1756.9455063571
Atomization enthalpy at 298.15 K (kcal/mol): -1767.02141837
Atomization free energy at 298.15 K (kcal/mol): -1623.828257133