Molecule SMILES: CC1(CC2OC2C1)C#C
Rotational constants A, B, C (GHz): 3.37862, 1.23692, 1.20183
Dipole moment mu (Debye): 1.3697
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1115.9064
Zero-point vibrational energy (Hartree): 0.158549
Internal energy at 0 K (Hartree): -385.854803
Internal energy at 298.15 K (Hartree): -385.84643
Enthalpy at 298.15 K (Hartree): -385.845486
Free energy at 298.15 K (Hartree): -385.887221
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1890.8841648621
Atomization energy at 298.15 K (kcal/mol): -1902.5175542131
Atomization enthalpy at 298.15 K (kcal/mol): -1913.186462231
Atomization free energy at 298.15 K (kcal/mol): -1761.9718534471