Molecule SMILES: C#CC1OC2CC2C=C1
Rotational constants A, B, C (GHz): 3.93127, 1.22742, 1.02708
Dipole moment mu (Debye): 1.5222
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1157.8335
Zero-point vibrational energy (Hartree): 0.135606
Internal energy at 0 K (Hartree): -384.632024
Internal energy at 298.15 K (Hartree): -384.624244
Enthalpy at 298.15 K (Hartree): -384.6233
Free energy at 298.15 K (Hartree): -384.66432
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1751.4309572651
Atomization energy at 298.15 K (kcal/mol): -1761.659353965
Atomization enthalpy at 298.15 K (kcal/mol): -1771.142269973
Atomization free energy at 298.15 K (kcal/mol): -1635.813051524