Molecule SMILES: CC(C)(C)OC(=N)C#C
Rotational constants A, B, C (GHz): 2.98676, 1.02669, 0.92209
Dipole moment mu (Debye): 0.7198
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1373.1869
Zero-point vibrational energy (Hartree): 0.166819
Internal energy at 0 K (Hartree): -403.130581
Internal energy at 298.15 K (Hartree): -403.12011
Enthalpy at 298.15 K (Hartree): -403.119165
Free energy at 298.15 K (Hartree): -403.165601
Heat capacity at 298.15 K (cal/mol K): 39.003
Atomization energy at 0 K (kcal/mol): -1914.9905506061
Atomization energy at 298.15 K (kcal/mol): -1926.19535131
Atomization enthalpy at 298.15 K (kcal/mol): -1937.456627824
Atomization free energy at 298.15 K (kcal/mol): -1780.717429804