Molecule SMILES: CC1(O)C2COC=NC12
Rotational constants A, B, C (GHz): 2.97397, 1.42646, 1.34427
Dipole moment mu (Debye): 1.004
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1026.0238
Zero-point vibrational energy (Hartree): 0.148013
Internal energy at 0 K (Hartree): -439.077993
Internal energy at 298.15 K (Hartree): -439.069698
Enthalpy at 298.15 K (Hartree): -439.068753
Free energy at 298.15 K (Hartree): -439.11055
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1745.6578744651
Atomization energy at 298.15 K (kcal/mol): -1756.450401756
Atomization enthalpy at 298.15 K (kcal/mol): -1766.52568626
Atomization free energy at 298.15 K (kcal/mol): -1622.9541370961