Molecule SMILES: COCCC#CC1CO1
Rotational constants A, B, C (GHz): 7.00741, 0.45846, 0.44373
Dipole moment mu (Debye): 1.1777
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 2431.4062
Zero-point vibrational energy (Hartree): 0.156641
Internal energy at 0 K (Hartree): -422.958753
Internal energy at 298.15 K (Hartree): -422.948431
Enthalpy at 298.15 K (Hartree): -422.947487
Free energy at 298.15 K (Hartree): -422.997231
Heat capacity at 298.15 K (cal/mol K): 34.664
Atomization energy at 0 K (kcal/mol): -1819.4378726491
Atomization energy at 298.15 K (kcal/mol): -1829.8476194501
Atomization enthalpy at 298.15 K (kcal/mol): -1840.516527468
Atomization free energy at 298.15 K (kcal/mol): -1694.072242102