Molecule SMILES: NC(=O)C#CC1CC1O
Rotational constants A, B, C (GHz): 3.86578, 0.75651, 0.67718
Dipole moment mu (Debye): 4.4932
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1623.6351
Zero-point vibrational energy (Hartree): 0.121987
Internal energy at 0 K (Hartree): -437.868853
Internal energy at 298.15 K (Hartree): -437.858793
Enthalpy at 298.15 K (Hartree): -437.857849
Free energy at 298.15 K (Hartree): -437.906092
Heat capacity at 298.15 K (cal/mol K): 34.382
Atomization energy at 0 K (kcal/mol): -1614.763262119
Atomization energy at 298.15 K (kcal/mol): -1622.6711305371
Atomization enthalpy at 298.15 K (kcal/mol): -1631.56105054
Atomization free energy at 298.15 K (kcal/mol): -1508.3684836601