Molecule SMILES: C#CC1C2CCC1C2=O
Rotational constants A, B, C (GHz): 3.53105, 1.3102, 1.21341
Dipole moment mu (Debye): 2.4725
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1056.667
Zero-point vibrational energy (Hartree): 0.13665
Internal energy at 0 K (Hartree): -384.660806
Internal energy at 298.15 K (Hartree): -384.653212
Enthalpy at 298.15 K (Hartree): -384.652268
Free energy at 298.15 K (Hartree): -384.692717
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1769.491921303
Atomization energy at 298.15 K (kcal/mol): -1779.8370346771
Atomization enthalpy at 298.15 K (kcal/mol): -1789.319950685
Atomization free energy at 298.15 K (kcal/mol): -1653.6324245971