Molecule SMILES: CC(C)(C#C)OC=NC
Rotational constants A, B, C (GHz): 3.3852, 0.8232, 0.77847
Dipole moment mu (Debye): 3.1836
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1581.6444
Zero-point vibrational energy (Hartree): 0.165791
Internal energy at 0 K (Hartree): -403.109168
Internal energy at 298.15 K (Hartree): -403.098275
Enthalpy at 298.15 K (Hartree): -403.097331
Free energy at 298.15 K (Hartree): -403.145153
Heat capacity at 298.15 K (cal/mol K): 39.192
Atomization energy at 0 K (kcal/mol): -1901.553700389
Atomization energy at 298.15 K (kcal/mol): -1912.493692295
Atomization enthalpy at 298.15 K (kcal/mol): -1923.755596318
Atomization free energy at 298.15 K (kcal/mol): -1767.886125772