Molecule SMILES: CCC1CC1OC(C)=O
Rotational constants A, B, C (GHz): 2.86362, 0.90245, 0.82312
Dipole moment mu (Debye): 1.786
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1536.6044
Zero-point vibrational energy (Hartree): 0.179798
Internal energy at 0 K (Hartree): -424.256207
Internal energy at 298.15 K (Hartree): -424.245766
Enthalpy at 298.15 K (Hartree): -424.244822
Free energy at 298.15 K (Hartree): -424.293823
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -2005.7503148211
Atomization energy at 298.15 K (kcal/mol): -2017.8624935391
Atomization enthalpy at 298.15 K (kcal/mol): -2029.717393567
Atomization free energy at 298.15 K (kcal/mol): -1866.472809744