Molecule SMILES: CC(=O)C#CC1CN1
Rotational constants A, B, C (GHz): 6.27316, 0.83615, 0.78247
Dipole moment mu (Debye): 2.4996
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1432.7389
Zero-point vibrational energy (Hartree): 0.11739
Internal energy at 0 K (Hartree): -362.623194
Internal energy at 298.15 K (Hartree): -362.614595
Enthalpy at 298.15 K (Hartree): -362.613651
Free energy at 298.15 K (Hartree): -362.657786
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1501.1339323991
Atomization energy at 298.15 K (kcal/mol): -1509.070038722
Atomization enthalpy at 298.15 K (kcal/mol): -1517.367590229
Atomization free energy at 298.15 K (kcal/mol): -1402.461279694