Molecule SMILES: CCC1(CC(=O)C1)O
Rotational constants A, B, C (GHz): 3.75182, 1.35944, 1.23152
Dipole moment mu (Debye): 3.2276
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1045.709
Zero-point vibrational energy (Hartree): 0.150847
Internal energy at 0 K (Hartree): -384.953045
Internal energy at 298.15 K (Hartree): -384.944376
Enthalpy at 298.15 K (Hartree): -384.943432
Free energy at 298.15 K (Hartree): -384.986365
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1719.704102225
Atomization energy at 298.15 K (kcal/mol): -1730.26194115
Atomization enthalpy at 298.15 K (kcal/mol): -1740.338480672
Atomization free energy at 298.15 K (kcal/mol): -1600.228898661