Molecule SMILES: OC12CC(C1)CC2C#C
Rotational constants A, B, C (GHz): 2.65115, 1.58808, 1.24124
Dipole moment mu (Debye): 1.3571
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1059.6191
Zero-point vibrational energy (Hartree): 0.159258
Internal energy at 0 K (Hartree): -385.8482
Internal energy at 298.15 K (Hartree): -385.839928
Enthalpy at 298.15 K (Hartree): -385.838984
Free energy at 298.15 K (Hartree): -385.880761
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1886.7407229351
Atomization energy at 298.15 K (kcal/mol): -1898.437490695
Atomization enthalpy at 298.15 K (kcal/mol): -1909.106398713
Atomization free energy at 298.15 K (kcal/mol): -1757.9181453071