Molecule SMILES: O=CC1(CCO1)C#C
Rotational constants A, B, C (GHz): 2.57336, 2.13653, 1.45306
Dipole moment mu (Debye): 1.9281
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 875.9317
Zero-point vibrational energy (Hartree): 0.104441
Internal energy at 0 K (Hartree): -382.48537
Internal energy at 298.15 K (Hartree): -382.477429
Enthalpy at 298.15 K (Hartree): -382.476485
Free energy at 298.15 K (Hartree): -382.518155
Heat capacity at 298.15 K (cal/mol K): 28.047
Atomization energy at 0 K (kcal/mol): -1426.919070478
Atomization energy at 298.15 K (kcal/mol): -1434.379524979
Atomization enthalpy at 298.15 K (kcal/mol): -1442.084080481
Atomization free energy at 298.15 K (kcal/mol): -1333.8500731431