Molecule SMILES: CCC1CC1(O)C#C
Rotational constants A, B, C (GHz): 4.29173, 1.17009, 1.08496
Dipole moment mu (Debye): 1.041
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1163.4486
Zero-point vibrational energy (Hartree): 0.150839
Internal energy at 0 K (Hartree): -347.756699
Internal energy at 298.15 K (Hartree): -347.747565
Enthalpy at 298.15 K (Hartree): -347.746621
Free energy at 298.15 K (Hartree): -347.790222
Heat capacity at 298.15 K (cal/mol K): 33.88
Atomization energy at 0 K (kcal/mol): -1733.1710728741
Atomization energy at 298.15 K (kcal/mol): -1743.4377476231
Atomization enthalpy at 298.15 K (kcal/mol): -1753.514287145
Atomization free energy at 298.15 K (kcal/mol): -1614.0792773091