Molecule SMILES: COC1CC1C(O)C#C
Rotational constants A, B, C (GHz): 2.92072, 1.0762, 0.86335
Dipole moment mu (Debye): 1.8575
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1358.4394
Zero-point vibrational energy (Hartree): 0.156106
Internal energy at 0 K (Hartree): -422.954224
Internal energy at 298.15 K (Hartree): -422.944235
Enthalpy at 298.15 K (Hartree): -422.943291
Free energy at 298.15 K (Hartree): -422.989176
Heat capacity at 298.15 K (cal/mol K): 36.534
Atomization energy at 0 K (kcal/mol): -1816.5958843881
Atomization energy at 298.15 K (kcal/mol): -1827.214591686
Atomization enthalpy at 298.15 K (kcal/mol): -1837.883499704
Atomization free energy at 298.15 K (kcal/mol): -1689.017657107