Molecule SMILES: CC1(CC(=O)C1)COC
Rotational constants A, B, C (GHz): 2.83612, 0.97939, 0.85312
Dipole moment mu (Debye): 3.0024
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1441.633
Zero-point vibrational energy (Hartree): 0.179274
Internal energy at 0 K (Hartree): -424.229064
Internal energy at 298.15 K (Hartree): -424.21906
Enthalpy at 298.15 K (Hartree): -424.218115
Free energy at 298.15 K (Hartree): -424.264598
Heat capacity at 298.15 K (cal/mol K): 36.494
Atomization energy at 0 K (kcal/mol): -1988.7178380341
Atomization energy at 298.15 K (kcal/mol): -2001.1042381851
Atomization enthalpy at 298.15 K (kcal/mol): -2012.958510704
Atomization free energy at 298.15 K (kcal/mol): -1848.1338592191