Molecule SMILES: CC1OC(=N)C(C)=C1
Rotational constants A, B, C (GHz): 3.45575, 1.80598, 1.28224
Dipole moment mu (Debye): 3.0676
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 974.6691
Zero-point vibrational energy (Hartree): 0.142227
Internal energy at 0 K (Hartree): -363.905286
Internal energy at 298.15 K (Hartree): -363.897351
Enthalpy at 298.15 K (Hartree): -363.896407
Free energy at 298.15 K (Hartree): -363.937452
Heat capacity at 298.15 K (cal/mol K): 29.401
Atomization energy at 0 K (kcal/mol): -1677.806581313
Atomization energy at 298.15 K (kcal/mol): -1687.9364591
Atomization enthalpy at 298.15 K (kcal/mol): -1697.420002617
Atomization free energy at 298.15 K (kcal/mol): -1564.240630002