Molecule SMILES: CC1CN1C(C=O)C#C
Rotational constants A, B, C (GHz): 2.28363, 1.22369, 0.986
Dipole moment mu (Debye): 3.4608
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1269.1426
Zero-point vibrational energy (Hartree): 0.143902
Internal energy at 0 K (Hartree): -401.881344
Internal energy at 298.15 K (Hartree): -401.871575
Enthalpy at 298.15 K (Hartree): -401.870631
Free energy at 298.15 K (Hartree): -401.916683
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -1758.9347098871
Atomization energy at 298.15 K (kcal/mol): -1768.8029164211
Atomization enthalpy at 298.15 K (kcal/mol): -1778.878828434
Atomization free energy at 298.15 K (kcal/mol): -1638.232726228