Molecule SMILES: CC1C(C)C1(O)CC#C
Rotational constants A, B, C (GHz): 2.86209, 1.06277, 0.95934
Dipole moment mu (Debye): 0.9378
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1349.9576
Zero-point vibrational energy (Hartree): 0.178879
Internal energy at 0 K (Hartree): -387.049512
Internal energy at 298.15 K (Hartree): -387.038866
Enthalpy at 298.15 K (Hartree): -387.037922
Free energy at 298.15 K (Hartree): -387.084903
Heat capacity at 298.15 K (cal/mol K): 39.289
Atomization energy at 0 K (kcal/mol): -2012.723194829
Atomization energy at 298.15 K (kcal/mol): -2024.7073617111
Atomization enthalpy at 298.15 K (kcal/mol): -2036.562261739
Atomization free energy at 298.15 K (kcal/mol): -1872.3055058991