Molecule SMILES: CC(CC1CC1O)C#C
Rotational constants A, B, C (GHz): 3.22537, 0.82887, 0.71725
Dipole moment mu (Debye): 2.0469
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1605.9917
Zero-point vibrational energy (Hartree): 0.179763
Internal energy at 0 K (Hartree): -387.038796
Internal energy at 298.15 K (Hartree): -387.028484
Enthalpy at 298.15 K (Hartree): -387.027539
Free energy at 298.15 K (Hartree): -387.074507
Heat capacity at 298.15 K (cal/mol K): 38.252
Atomization energy at 0 K (kcal/mol): -2005.9988083851
Atomization energy at 298.15 K (kcal/mol): -2018.1925632731
Atomization enthalpy at 298.15 K (kcal/mol): -2030.046835792
Atomization free energy at 298.15 K (kcal/mol): -1865.7819223351