Molecule SMILES: CCC(C)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.14312, 1.30697, 0.9379
Dipole moment mu (Debye): 1.602
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1340.3656
Zero-point vibrational energy (Hartree): 0.179281
Internal energy at 0 K (Hartree): -387.039425
Internal energy at 298.15 K (Hartree): -387.029189
Enthalpy at 298.15 K (Hartree): -387.028245
Free energy at 298.15 K (Hartree): -387.074555
Heat capacity at 298.15 K (cal/mol K): 38.116
Atomization energy at 0 K (kcal/mol): -2006.3935115461
Atomization energy at 298.15 K (kcal/mol): -2018.6349571181
Atomization enthalpy at 298.15 K (kcal/mol): -2030.489857146
Atomization free energy at 298.15 K (kcal/mol): -1865.812042767