Molecule SMILES: CC(C)(OC=N)C#C
Rotational constants A, B, C (GHz): 3.44264, 1.31972, 1.20668
Dipole moment mu (Debye): 3.7485
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1074.6257
Zero-point vibrational energy (Hartree): 0.138356
Internal energy at 0 K (Hartree): -363.823977
Internal energy at 298.15 K (Hartree): -363.814652
Enthalpy at 298.15 K (Hartree): -363.813708
Free energy at 298.15 K (Hartree): -363.857692
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -1626.7844520321
Atomization energy at 298.15 K (kcal/mol): -1636.042092309
Atomization enthalpy at 298.15 K (kcal/mol): -1645.525635826
Atomization free energy at 298.15 K (kcal/mol): -1514.190512162