Molecule SMILES: CC1COCOC1=N
Rotational constants A, B, C (GHz): 3.01143, 2.17827, 1.3456
Dipole moment mu (Debye): 1.7583
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 907.0988
Zero-point vibrational energy (Hartree): 0.143706
Internal energy at 0 K (Hartree): -401.014404
Internal energy at 298.15 K (Hartree): -401.006931
Enthalpy at 298.15 K (Hartree): -401.005987
Free energy at 298.15 K (Hartree): -401.046273
Heat capacity at 298.15 K (cal/mol K): 27.886
Atomization energy at 0 K (kcal/mol): -1609.6032556121
Atomization energy at 298.15 K (kcal/mol): -1620.022415048
Atomization enthalpy at 298.15 K (kcal/mol): -1629.505958565
Atomization free energy at 298.15 K (kcal/mol): -1495.594910456