Molecule SMILES: CC1(C)OC(=N)C1C#C
Rotational constants A, B, C (GHz): 1.97154, 1.66529, 1.11932
Dipole moment mu (Debye): 2.9054
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1151.9778
Zero-point vibrational energy (Hartree): 0.144696
Internal energy at 0 K (Hartree): -401.926718
Internal energy at 298.15 K (Hartree): -401.917351
Enthalpy at 298.15 K (Hartree): -401.916406
Free energy at 298.15 K (Hartree): -401.960591
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -1787.407303253
Atomization energy at 298.15 K (kcal/mol): -1797.527768405
Atomization enthalpy at 298.15 K (kcal/mol): -1807.603052909
Atomization free energy at 298.15 K (kcal/mol): -1665.7853914