Molecule SMILES: CC1(CO)COC(N)=N1
Rotational constants A, B, C (GHz): 2.72609, 1.24047, 1.08123
Dipole moment mu (Debye): 2.8463
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1194.631
Zero-point vibrational energy (Hartree): 0.159899
Internal energy at 0 K (Hartree): -456.371868
Internal energy at 298.15 K (Hartree): -456.362746
Enthalpy at 298.15 K (Hartree): -456.361802
Free energy at 298.15 K (Hartree): -456.405847
Heat capacity at 298.15 K (cal/mol K): 34.51
Atomization energy at 0 K (kcal/mol): -1781.1202905821
Atomization energy at 298.15 K (kcal/mol): -1792.2817931651
Atomization enthalpy at 298.15 K (kcal/mol): -1802.9507011831
Atomization free energy at 298.15 K (kcal/mol): -1652.3152832061