Molecule SMILES: C#CCC1=CCC2OC12
Rotational constants A, B, C (GHz): 3.62325, 1.076, 0.96147
Dipole moment mu (Debye): 1.5958
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1249.5798
Zero-point vibrational energy (Hartree): 0.135131
Internal energy at 0 K (Hartree): -384.643215
Internal energy at 298.15 K (Hartree): -384.63515
Enthalpy at 298.15 K (Hartree): -384.634206
Free energy at 298.15 K (Hartree): -384.676306
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1758.4534104841
Atomization energy at 298.15 K (kcal/mol): -1768.5029671191
Atomization enthalpy at 298.15 K (kcal/mol): -1777.985883127
Atomization free energy at 298.15 K (kcal/mol): -1643.3343743981