Molecule SMILES: CC(C#N)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.77954, 1.30293, 1.03768
Dipole moment mu (Debye): 3.9892
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1155.4024
Zero-point vibrational energy (Hartree): 0.121419
Internal energy at 0 K (Hartree): -400.704014
Internal energy at 298.15 K (Hartree): -400.694789
Enthalpy at 298.15 K (Hartree): -400.693845
Free energy at 298.15 K (Hartree): -400.738132
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1648.001158831
Atomization energy at 298.15 K (kcal/mol): -1656.4336247731
Atomization enthalpy at 298.15 K (kcal/mol): -1665.323544776
Atomization free energy at 298.15 K (kcal/mol): -1539.903948455