Molecule SMILES: CC1=CCC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.31068, 1.883, 1.18018
Dipole moment mu (Debye): 2.4782
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1063.3451
Zero-point vibrational energy (Hartree): 0.148868
Internal energy at 0 K (Hartree): -401.971961
Internal energy at 298.15 K (Hartree): -401.964199
Enthalpy at 298.15 K (Hartree): -401.963254
Free energy at 298.15 K (Hartree): -402.004208
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1815.7976929401
Atomization energy at 298.15 K (kcal/mol): -1826.9253100371
Atomization enthalpy at 298.15 K (kcal/mol): -1837.000594541
Atomization free energy at 298.15 K (kcal/mol): -1693.1554514531