Molecule SMILES: CC1COC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.06948, 1.64665, 1.12815
Dipole moment mu (Debye): 3.0012
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1043.2661
Zero-point vibrational energy (Hartree): 0.126368
Internal energy at 0 K (Hartree): -437.89957
Internal energy at 298.15 K (Hartree): -437.892255
Enthalpy at 298.15 K (Hartree): -437.891311
Free energy at 298.15 K (Hartree): -437.931821
Heat capacity at 298.15 K (cal/mol K): 27.385
Atomization energy at 0 K (kcal/mol): -1634.0384560721
Atomization energy at 298.15 K (kcal/mol): -1643.668836695
Atomization enthalpy at 298.15 K (kcal/mol): -1652.558756698
Atomization free energy at 298.15 K (kcal/mol): -1524.513662721