Molecule SMILES: O=CC1(CN1)C#C
Rotational constants A, B, C (GHz): 4.7288, 2.23463, 1.70378
Dipole moment mu (Debye): 1.8095
Isotropic polarizability alpha (Bohr^3): 57.87
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 708.9615
Zero-point vibrational energy (Hartree): 0.088496
Internal energy at 0 K (Hartree): -323.320574
Internal energy at 298.15 K (Hartree): -323.31376
Enthalpy at 298.15 K (Hartree): -323.312816
Free energy at 298.15 K (Hartree): -323.351197
Heat capacity at 298.15 K (cal/mol K): 24.471
Atomization energy at 0 K (kcal/mol): -1215.4278296811
Atomization energy at 298.15 K (kcal/mol): -1221.817753828
Atomization enthalpy at 298.15 K (kcal/mol): -1228.336944829
Atomization free energy at 298.15 K (kcal/mol): -1136.762673932