Molecule SMILES: CCC1CC=C(C)C1=O
Rotational constants A, B, C (GHz): 2.78928, 1.24627, 0.91326
Dipole moment mu (Debye): 3.0212
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1339.8918
Zero-point vibrational energy (Hartree): 0.181897
Internal energy at 0 K (Hartree): -387.147018
Internal energy at 298.15 K (Hartree): -387.137399
Enthalpy at 298.15 K (Hartree): -387.136455
Free energy at 298.15 K (Hartree): -387.182118
Heat capacity at 298.15 K (cal/mol K): 35.143
Atomization energy at 0 K (kcal/mol): -2073.9090873831
Atomization energy at 298.15 K (kcal/mol): -2086.5377060081
Atomization enthalpy at 298.15 K (kcal/mol): -2098.392606036
Atomization free energy at 298.15 K (kcal/mol): -1933.3087933341