Molecule SMILES: CC1(CN1CC#C)C=O
Rotational constants A, B, C (GHz): 3.87949, 0.97082, 0.89957
Dipole moment mu (Debye): 2.9807
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1314.0167
Zero-point vibrational energy (Hartree): 0.143775
Internal energy at 0 K (Hartree): -401.890669
Internal energy at 298.15 K (Hartree): -401.880896
Enthalpy at 298.15 K (Hartree): -401.879952
Free energy at 298.15 K (Hartree): -401.925475
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -1764.786231312
Atomization energy at 298.15 K (kcal/mol): -1774.6519278101
Atomization enthalpy at 298.15 K (kcal/mol): -1784.727839823
Atomization free energy at 298.15 K (kcal/mol): -1643.749785356