Molecule SMILES: C1CC2(C1)CC(=O)O2
Rotational constants A, B, C (GHz): 5.92924, 1.34241, 1.33612
Dipole moment mu (Debye): 4.2488
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 953.8109
Zero-point vibrational energy (Hartree): 0.130933
Internal energy at 0 K (Hartree): -383.763672
Internal energy at 298.15 K (Hartree): -383.756758
Enthalpy at 298.15 K (Hartree): -383.755814
Free energy at 298.15 K (Hartree): -383.795005
Heat capacity at 298.15 K (cal/mol K): 26.357
Atomization energy at 0 K (kcal/mol): -1601.213460282
Atomization energy at 298.15 K (kcal/mol): -1611.095472014
Atomization enthalpy at 298.15 K (kcal/mol): -1619.986019526
Atomization free energy at 298.15 K (kcal/mol): -1493.862358107