Molecule SMILES: CC(C)C1OC1(C)C#C
Rotational constants A, B, C (GHz): 2.86349, 0.95324, 0.93736
Dipole moment mu (Debye): 1.8112
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1426.407
Zero-point vibrational energy (Hartree): 0.178171
Internal energy at 0 K (Hartree): -387.049644
Internal energy at 298.15 K (Hartree): -387.038992
Enthalpy at 298.15 K (Hartree): -387.038048
Free energy at 298.15 K (Hartree): -387.085195
Heat capacity at 298.15 K (cal/mol K): 39.161
Atomization energy at 0 K (kcal/mol): -2012.8060260171
Atomization energy at 298.15 K (kcal/mol): -2024.7864278451
Atomization enthalpy at 298.15 K (kcal/mol): -2036.641327873
Atomization free energy at 298.15 K (kcal/mol): -1872.488738527