Molecule SMILES: C1CC(C1)CC(=O)C=O
Rotational constants A, B, C (GHz): 3.86206, 0.8215, 0.72892
Dipole moment mu (Debye): 1.0821
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1556.7481
Zero-point vibrational energy (Hartree): 0.157225
Internal energy at 0 K (Hartree): -423.036465
Internal energy at 298.15 K (Hartree): -423.02716
Enthalpy at 298.15 K (Hartree): -423.026216
Free energy at 298.15 K (Hartree): -423.07219
Heat capacity at 298.15 K (cal/mol K): 32.915
Atomization energy at 0 K (kcal/mol): -1868.2028520571
Atomization energy at 298.15 K (kcal/mol): -1879.250775511
Atomization enthalpy at 298.15 K (kcal/mol): -1889.919683529
Atomization free energy at 298.15 K (kcal/mol): -1741.109689233