Molecule SMILES: C#CC1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.78848, 1.93266, 1.41636
Dipole moment mu (Debye): 2.1733
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 916.4734
Zero-point vibrational energy (Hartree): 0.128463
Internal energy at 0 K (Hartree): -346.568372
Internal energy at 298.15 K (Hartree): -346.560251
Enthalpy at 298.15 K (Hartree): -346.559307
Free energy at 298.15 K (Hartree): -346.601034
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1615.336805345
Atomization energy at 298.15 K (kcal/mol): -1624.462041223
Atomization enthalpy at 298.15 K (kcal/mol): -1633.352588735
Atomization free energy at 298.15 K (kcal/mol): -1509.0756863031