Molecule SMILES: CC1(CN1)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.24362, 1.33777, 1.06883
Dipole moment mu (Debye): 3.1803
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1197.3344
Zero-point vibrational energy (Hartree): 0.14426
Internal energy at 0 K (Hartree): -401.894077
Internal energy at 298.15 K (Hartree): -401.884359
Enthalpy at 298.15 K (Hartree): -401.883414
Free energy at 298.15 K (Hartree): -401.928996
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -1766.924781984
Atomization energy at 298.15 K (kcal/mol): -1776.8249914771
Atomization enthalpy at 298.15 K (kcal/mol): -1786.900275981
Atomization free energy at 298.15 K (kcal/mol): -1645.959244545