Molecule SMILES: CC#CC1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.98171, 1.03627, 0.87017
Dipole moment mu (Debye): 3.1553
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1375.1044
Zero-point vibrational energy (Hartree): 0.134438
Internal energy at 0 K (Hartree): -384.656985
Internal energy at 298.15 K (Hartree): -384.648052
Enthalpy at 298.15 K (Hartree): -384.647107
Free energy at 298.15 K (Hartree): -384.692565
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1767.0942094141
Atomization energy at 298.15 K (kcal/mol): -1776.5990882371
Atomization enthalpy at 298.15 K (kcal/mol): -1786.081376736
Atomization free energy at 298.15 K (kcal/mol): -1653.5370432291