Molecule SMILES: CC(=O)OC1CC2CC12
Rotational constants A, B, C (GHz): 4.02222, 1.01831, 0.90802
Dipole moment mu (Debye): 1.9051
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1329.2444
Zero-point vibrational energy (Hartree): 0.158305
Internal energy at 0 K (Hartree): -423.03763
Internal energy at 298.15 K (Hartree): -423.02875
Enthalpy at 298.15 K (Hartree): -423.027806
Free energy at 298.15 K (Hartree): -423.072632
Heat capacity at 298.15 K (cal/mol K): 32.186
Atomization energy at 0 K (kcal/mol): -1868.933900042
Atomization energy at 298.15 K (kcal/mol): -1880.248514821
Atomization enthalpy at 298.15 K (kcal/mol): -1890.917422839
Atomization free energy at 298.15 K (kcal/mol): -1741.387048211