Molecule SMILES: CC1COCC(C1)C#C
Rotational constants A, B, C (GHz): 2.3664, 1.32888, 1.07793
Dipole moment mu (Debye): 1.4917
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1234.6032
Zero-point vibrational energy (Hartree): 0.182733
Internal energy at 0 K (Hartree): -387.070761
Internal energy at 298.15 K (Hartree): -387.06178
Enthalpy at 298.15 K (Hartree): -387.060836
Free energy at 298.15 K (Hartree): -387.104103
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -2026.0571335701
Atomization energy at 298.15 K (kcal/mol): -2039.086102937
Atomization enthalpy at 298.15 K (kcal/mol): -2050.941002965
Atomization free energy at 298.15 K (kcal/mol): -1884.353678699