Molecule SMILES: COCC1CC1CC#C
Rotational constants A, B, C (GHz): 4.7464, 0.63498, 0.59953
Dipole moment mu (Debye): 1.0302
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1888.4232
Zero-point vibrational energy (Hartree): 0.179777
Internal energy at 0 K (Hartree): -387.027881
Internal energy at 298.15 K (Hartree): -387.017443
Enthalpy at 298.15 K (Hartree): -387.016499
Free energy at 298.15 K (Hartree): -387.064477
Heat capacity at 298.15 K (cal/mol K): 37.132
Atomization energy at 0 K (kcal/mol): -1999.14954765
Atomization energy at 298.15 K (kcal/mol): -2011.264236404
Atomization enthalpy at 298.15 K (kcal/mol): -2023.119136432
Atomization free energy at 298.15 K (kcal/mol): -1859.4880070651