Molecule SMILES: CCC1(CC1CO)C#C
Rotational constants A, B, C (GHz): 2.4637, 1.01513, 0.82578
Dipole moment mu (Debye): 1.7097
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1473.3108
Zero-point vibrational energy (Hartree): 0.179571
Internal energy at 0 K (Hartree): -387.040753
Internal energy at 298.15 K (Hartree): -387.030158
Enthalpy at 298.15 K (Hartree): -387.029214
Free energy at 298.15 K (Hartree): -387.07647
Heat capacity at 298.15 K (cal/mol K): 38.763
Atomization energy at 0 K (kcal/mol): -2007.2268434981
Atomization energy at 298.15 K (kcal/mol): -2019.2430133391
Atomization enthalpy at 298.15 K (kcal/mol): -2031.097913367
Atomization free energy at 298.15 K (kcal/mol): -1867.013722502