Molecule SMILES: CC1(CCC1)C(O)C#C
Rotational constants A, B, C (GHz): 2.42588, 1.25392, 1.13893
Dipole moment mu (Debye): 1.3214
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1219.3078
Zero-point vibrational energy (Hartree): 0.180077
Internal energy at 0 K (Hartree): -387.044049
Internal energy at 298.15 K (Hartree): -387.034098
Enthalpy at 298.15 K (Hartree): -387.033154
Free energy at 298.15 K (Hartree): -387.078437
Heat capacity at 298.15 K (cal/mol K): 37.783
Atomization energy at 0 K (kcal/mol): -2009.295113162
Atomization energy at 298.15 K (kcal/mol): -2021.7153987991
Atomization enthalpy at 298.15 K (kcal/mol): -2033.570298827
Atomization free energy at 298.15 K (kcal/mol): -1868.2480327051