Molecule SMILES: COC1(CC1)C(O)C#C
Rotational constants A, B, C (GHz): 2.18622, 1.34615, 1.15693
Dipole moment mu (Debye): 0.6609
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1188.2748
Zero-point vibrational energy (Hartree): 0.15532
Internal energy at 0 K (Hartree): -422.952748
Internal energy at 298.15 K (Hartree): -422.942526
Enthalpy at 298.15 K (Hartree): -422.941581
Free energy at 298.15 K (Hartree): -422.988229
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -1815.6696811041
Atomization energy at 298.15 K (kcal/mol): -1826.142178805
Atomization enthalpy at 298.15 K (kcal/mol): -1836.810459314
Atomization free energy at 298.15 K (kcal/mol): -1688.423406084