Molecule SMILES: CC#CC1C2CC1C2=O
Rotational constants A, B, C (GHz): 6.13071, 0.78932, 0.76944
Dipole moment mu (Debye): 3.4578
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1499.7424
Zero-point vibrational energy (Hartree): 0.135004
Internal energy at 0 K (Hartree): -384.631278
Internal energy at 298.15 K (Hartree): -384.622648
Enthalpy at 298.15 K (Hartree): -384.621704
Free energy at 298.15 K (Hartree): -384.666135
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1750.9628355511
Atomization energy at 298.15 K (kcal/mol): -1760.6578496011
Atomization enthalpy at 298.15 K (kcal/mol): -1770.140765609
Atomization free energy at 298.15 K (kcal/mol): -1636.9519803591