Molecule SMILES: CC1(CCC(O)C1)C=O
Rotational constants A, B, C (GHz): 3.05184, 1.14556, 1.05783
Dipole moment mu (Debye): 3.8483
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1226.8648
Zero-point vibrational energy (Hartree): 0.18164
Internal energy at 0 K (Hartree): -424.254195
Internal energy at 298.15 K (Hartree): -424.244815
Enthalpy at 298.15 K (Hartree): -424.243871
Free energy at 298.15 K (Hartree): -424.288485
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -2004.4877667131
Atomization energy at 298.15 K (kcal/mol): -2017.2657324801
Atomization enthalpy at 298.15 K (kcal/mol): -2029.1206325081
Atomization free energy at 298.15 K (kcal/mol): -1863.123166702