Molecule SMILES: CC1(C)OC(=N)C=C1N
Rotational constants A, B, C (GHz): 2.47287, 1.49493, 1.16934
Dipole moment mu (Debye): 6.0919
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1129.5474
Zero-point vibrational energy (Hartree): 0.158959
Internal energy at 0 K (Hartree): -419.248058
Internal energy at 298.15 K (Hartree): -419.238909
Enthalpy at 298.15 K (Hartree): -419.237965
Free energy at 298.15 K (Hartree): -419.281212
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1840.1042540551
Atomization energy at 298.15 K (kcal/mol): -1851.249441404
Atomization enthalpy at 298.15 K (kcal/mol): -1861.918349422
Atomization free energy at 298.15 K (kcal/mol): -1711.037575426