Molecule SMILES: CC1COC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.64976, 1.5882, 1.20969
Dipole moment mu (Debye): 4.5463
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1072.5813
Zero-point vibrational energy (Hartree): 0.160926
Internal energy at 0 K (Hartree): -423.0577
Internal energy at 298.15 K (Hartree): -423.04974
Enthalpy at 298.15 K (Hartree): -423.048796
Free energy at 298.15 K (Hartree): -423.090342
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1881.5280056721
Atomization energy at 298.15 K (kcal/mol): -1893.419928731
Atomization enthalpy at 298.15 K (kcal/mol): -1904.088836749
Atomization free energy at 298.15 K (kcal/mol): -1752.500232601