Molecule SMILES: CCC1(CC1)C(O)C#C
Rotational constants A, B, C (GHz): 2.3507, 1.247, 1.03382
Dipole moment mu (Debye): 1.3155
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1278.5918
Zero-point vibrational energy (Hartree): 0.179751
Internal energy at 0 K (Hartree): -387.041409
Internal energy at 298.15 K (Hartree): -387.031152
Enthalpy at 298.15 K (Hartree): -387.030208
Free energy at 298.15 K (Hartree): -387.076608
Heat capacity at 298.15 K (cal/mol K): 38.487
Atomization energy at 0 K (kcal/mol): -2007.6384894021
Atomization energy at 298.15 K (kcal/mol): -2019.8667572851
Atomization enthalpy at 298.15 K (kcal/mol): -2031.721657313
Atomization free energy at 298.15 K (kcal/mol): -1867.1003187441