Molecule SMILES: CC1(C)C(CO)C1C#C
Rotational constants A, B, C (GHz): 1.99671, 1.35292, 1.03219
Dipole moment mu (Debye): 1.8047
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1283.2314
Zero-point vibrational energy (Hartree): 0.179591
Internal energy at 0 K (Hartree): -387.048488
Internal energy at 298.15 K (Hartree): -387.038058
Enthalpy at 298.15 K (Hartree): -387.037113
Free energy at 298.15 K (Hartree): -387.083381
Heat capacity at 298.15 K (cal/mol K): 39.037
Atomization energy at 0 K (kcal/mol): -2012.0806256131
Atomization energy at 298.15 K (kcal/mol): -2024.200334439
Atomization enthalpy at 298.15 K (kcal/mol): -2036.054606958
Atomization free energy at 298.15 K (kcal/mol): -1871.350437201