Molecule SMILES: CC1CC(O)(CC=O)C1
Rotational constants A, B, C (GHz): 3.52467, 0.94051, 0.92153
Dipole moment mu (Debye): 2.5466
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1391.2654
Zero-point vibrational energy (Hartree): 0.18012
Internal energy at 0 K (Hartree): -424.234981
Internal energy at 298.15 K (Hartree): -424.225419
Enthalpy at 298.15 K (Hartree): -424.224475
Free energy at 298.15 K (Hartree): -424.269442
Heat capacity at 298.15 K (cal/mol K): 36.046
Atomization energy at 0 K (kcal/mol): -1992.4308087871
Atomization energy at 298.15 K (kcal/mol): -2005.094567916
Atomization enthalpy at 298.15 K (kcal/mol): -2016.949467944
Atomization free energy at 298.15 K (kcal/mol): -1851.1735128151