Molecule SMILES: CC#CC(=N)OC(C)C
Rotational constants A, B, C (GHz): 3.38246, 0.72715, 0.65545
Dipole moment mu (Debye): 2.0694
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1815.8666
Zero-point vibrational energy (Hartree): 0.167374
Internal energy at 0 K (Hartree): -403.137769
Internal energy at 298.15 K (Hartree): -403.126727
Enthalpy at 298.15 K (Hartree): -403.125783
Free energy at 298.15 K (Hartree): -403.176176
Heat capacity at 298.15 K (cal/mol K): 38.115
Atomization energy at 0 K (kcal/mol): -1919.501085298
Atomization energy at 298.15 K (kcal/mol): -1930.3475783631
Atomization enthalpy at 298.15 K (kcal/mol): -1941.609482386
Atomization free energy at 298.15 K (kcal/mol): -1787.353337479