Molecule SMILES: CC1OCC2CC12C#C
Rotational constants A, B, C (GHz): 2.47329, 1.55881, 1.1788
Dipole moment mu (Debye): 0.903
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1108.1639
Zero-point vibrational energy (Hartree): 0.158767
Internal energy at 0 K (Hartree): -385.858086
Internal energy at 298.15 K (Hartree): -385.849605
Enthalpy at 298.15 K (Hartree): -385.848661
Free energy at 298.15 K (Hartree): -385.890739
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1892.9442769091
Atomization energy at 298.15 K (kcal/mol): -1904.509895288
Atomization enthalpy at 298.15 K (kcal/mol): -1915.178803306
Atomization free energy at 298.15 K (kcal/mol): -1764.179430109