Molecule SMILES: CC1C2C(=O)CC12C#C
Rotational constants A, B, C (GHz): 2.56243, 1.3622, 1.05754
Dipole moment mu (Debye): 2.8291
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1163.4382
Zero-point vibrational energy (Hartree): 0.133868
Internal energy at 0 K (Hartree): -384.652528
Internal energy at 298.15 K (Hartree): -384.643945
Enthalpy at 298.15 K (Hartree): -384.643
Free energy at 298.15 K (Hartree): -384.685577
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1764.2974018011
Atomization energy at 298.15 K (kcal/mol): -1774.021908774
Atomization enthalpy at 298.15 K (kcal/mol): -1783.504197273
Atomization free energy at 298.15 K (kcal/mol): -1649.1520103371