Molecule SMILES: COC1(CC#C)CC1O
Rotational constants A, B, C (GHz): 2.81537, 1.15781, 0.95103
Dipole moment mu (Debye): 1.1664
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1274.4623
Zero-point vibrational energy (Hartree): 0.15554
Internal energy at 0 K (Hartree): -422.954719
Internal energy at 298.15 K (Hartree): -422.944718
Enthalpy at 298.15 K (Hartree): -422.943773
Free energy at 298.15 K (Hartree): -422.989736
Heat capacity at 298.15 K (cal/mol K): 36.891
Atomization energy at 0 K (kcal/mol): -1816.9065013431
Atomization energy at 298.15 K (kcal/mol): -1827.5176785331
Atomization enthalpy at 298.15 K (kcal/mol): -1838.185959042
Atomization free energy at 298.15 K (kcal/mol): -1689.3690621471