Molecule SMILES: CC1(CC1)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.43778, 1.14952, 1.00931
Dipole moment mu (Debye): 4.0848
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1224.8122
Zero-point vibrational energy (Hartree): 0.158577
Internal energy at 0 K (Hartree): -423.048738
Internal energy at 298.15 K (Hartree): -423.040152
Enthalpy at 298.15 K (Hartree): -423.039208
Free energy at 298.15 K (Hartree): -423.082195
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1875.9042700141
Atomization energy at 298.15 K (kcal/mol): -1887.4033724391
Atomization enthalpy at 298.15 K (kcal/mol): -1898.072280457
Atomization free energy at 298.15 K (kcal/mol): -1747.3879167781