Molecule SMILES: CC1OC1C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.2754, 1.41791, 1.12115
Dipole moment mu (Debye): 2.0643
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1184.2531
Zero-point vibrational energy (Hartree): 0.156564
Internal energy at 0 K (Hartree): -385.822035
Internal energy at 298.15 K (Hartree): -385.812706
Enthalpy at 298.15 K (Hartree): -385.811762
Free energy at 298.15 K (Hartree): -385.85629
Heat capacity at 298.15 K (cal/mol K): 35.136
Atomization energy at 0 K (kcal/mol): -1870.3219499501
Atomization energy at 298.15 K (kcal/mol): -1881.355440697
Atomization enthalpy at 298.15 K (kcal/mol): -1892.024348715
Atomization free energy at 298.15 K (kcal/mol): -1742.562372568