Molecule SMILES: CCC1(CC=O)CO1
Rotational constants A, B, C (GHz): 3.52402, 1.29698, 1.08289
Dipole moment mu (Debye): 2.7096
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1127.5598
Zero-point vibrational energy (Hartree): 0.150901
Internal energy at 0 K (Hartree): -384.932176
Internal energy at 298.15 K (Hartree): -384.923237
Enthalpy at 298.15 K (Hartree): -384.922292
Free energy at 298.15 K (Hartree): -384.9665
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -1706.6086169041
Atomization energy at 298.15 K (kcal/mol): -1716.997028399
Atomization enthalpy at 298.15 K (kcal/mol): -1727.072940412
Atomization free energy at 298.15 K (kcal/mol): -1587.7634323761