Molecule SMILES: OC12CC(C1)C2CC#C
Rotational constants A, B, C (GHz): 3.43319, 1.04621, 0.93682
Dipole moment mu (Debye): 1.7698
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1296.6953
Zero-point vibrational energy (Hartree): 0.158208
Internal energy at 0 K (Hartree): -385.804909
Internal energy at 298.15 K (Hartree): -385.796284
Enthalpy at 298.15 K (Hartree): -385.79534
Free energy at 298.15 K (Hartree): -385.838412
Heat capacity at 298.15 K (cal/mol K): 33.671
Atomization energy at 0 K (kcal/mol): -1859.5752308161
Atomization energy at 298.15 K (kcal/mol): -1871.050487899
Atomization enthalpy at 298.15 K (kcal/mol): -1881.719395917
Atomization free energy at 298.15 K (kcal/mol): -1731.343766666