Molecule SMILES: CC1C(C)C1(CO)C#C
Rotational constants A, B, C (GHz): 1.93899, 1.33303, 1.11287
Dipole moment mu (Debye): 1.4536
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1265.049
Zero-point vibrational energy (Hartree): 0.179494
Internal energy at 0 K (Hartree): -387.044611
Internal energy at 298.15 K (Hartree): -387.033906
Enthalpy at 298.15 K (Hartree): -387.032962
Free energy at 298.15 K (Hartree): -387.08005
Heat capacity at 298.15 K (cal/mol K): 39.25
Atomization energy at 0 K (kcal/mol): -2009.64777322
Atomization energy at 298.15 K (kcal/mol): -2021.5949170711
Atomization enthalpy at 298.15 K (kcal/mol): -2033.449817099
Atomization free energy at 298.15 K (kcal/mol): -1869.2602047221