Molecule SMILES: C1CC2(C1)CCOC2=O
Rotational constants A, B, C (GHz): 2.71357, 1.53841, 1.19566
Dipole moment mu (Debye): 4.1769
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1085.1489
Zero-point vibrational energy (Hartree): 0.161169
Internal energy at 0 K (Hartree): -423.067403
Internal energy at 298.15 K (Hartree): -423.059527
Enthalpy at 298.15 K (Hartree): -423.058583
Free energy at 298.15 K (Hartree): -423.100103
Heat capacity at 298.15 K (cal/mol K): 30.081
Atomization energy at 0 K (kcal/mol): -1887.6167254991
Atomization energy at 298.15 K (kcal/mol): -1899.561359314
Atomization enthalpy at 298.15 K (kcal/mol): -1910.230267332
Atomization free energy at 298.15 K (kcal/mol): -1758.62534795