Molecule SMILES: COCCC#CC1CC1
Rotational constants A, B, C (GHz): 6.20464, 0.46886, 0.45135
Dipole moment mu (Debye): 1.2087
Isotropic polarizability alpha (Bohr^3): 91.52
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 2456.9654
Zero-point vibrational energy (Hartree): 0.180763
Internal energy at 0 K (Hartree): -387.041052
Internal energy at 298.15 K (Hartree): -387.030499
Enthalpy at 298.15 K (Hartree): -387.029555
Free energy at 298.15 K (Hartree): -387.079621
Heat capacity at 298.15 K (cal/mol K): 36.405
Atomization energy at 0 K (kcal/mol): -2007.414468689
Atomization energy at 298.15 K (kcal/mol): -2019.456993908
Atomization enthalpy at 298.15 K (kcal/mol): -2031.311893936
Atomization free energy at 298.15 K (kcal/mol): -1868.991003361