Molecule SMILES: CC#CC1(CN1)C=O
Rotational constants A, B, C (GHz): 3.01153, 1.39142, 1.02773
Dipole moment mu (Debye): 3.3294
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1143.3069
Zero-point vibrational energy (Hartree): 0.116569
Internal energy at 0 K (Hartree): -362.619183
Internal energy at 298.15 K (Hartree): -362.610423
Enthalpy at 298.15 K (Hartree): -362.609478
Free energy at 298.15 K (Hartree): -362.653927
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1498.6169938001
Atomization energy at 298.15 K (kcal/mol): -1506.4520711741
Atomization enthalpy at 298.15 K (kcal/mol): -1514.748995172
Atomization free energy at 298.15 K (kcal/mol): -1400.0397224631