Molecule SMILES: CCOC(=N)C(C)C#C
Rotational constants A, B, C (GHz): 3.72365, 0.84715, 0.73336
Dipole moment mu (Debye): 1.2169
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1591.2605
Zero-point vibrational energy (Hartree): 0.168062
Internal energy at 0 K (Hartree): -403.131537
Internal energy at 298.15 K (Hartree): -403.120943
Enthalpy at 298.15 K (Hartree): -403.119999
Free energy at 298.15 K (Hartree): -403.167753
Heat capacity at 298.15 K (cal/mol K): 37.799
Atomization energy at 0 K (kcal/mol): -1915.59044921
Atomization energy at 298.15 K (kcal/mol): -1926.718066307
Atomization enthalpy at 298.15 K (kcal/mol): -1937.97997033
Atomization free energy at 298.15 K (kcal/mol): -1782.067829172