Molecule SMILES: O=CCC#CC1CN1
Rotational constants A, B, C (GHz): 6.52373, 0.74022, 0.70515
Dipole moment mu (Debye): 1.3399
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1541.3085
Zero-point vibrational energy (Hartree): 0.117262
Internal energy at 0 K (Hartree): -362.610872
Internal energy at 298.15 K (Hartree): -362.602311
Enthalpy at 298.15 K (Hartree): -362.601367
Free energy at 298.15 K (Hartree): -362.646533
Heat capacity at 298.15 K (cal/mol K): 28.665
Atomization energy at 0 K (kcal/mol): -1493.401766501
Atomization energy at 298.15 K (kcal/mol): -1501.361718166
Atomization enthalpy at 298.15 K (kcal/mol): -1509.659269673
Atomization free energy at 298.15 K (kcal/mol): -1395.399920917