Molecule SMILES: CCC(=O)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.20712, 1.24273, 1.03084
Dipole moment mu (Debye): 1.3488
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1315.4363
Zero-point vibrational energy (Hartree): 0.178274
Internal energy at 0 K (Hartree): -424.241261
Internal energy at 298.15 K (Hartree): -424.23058
Enthalpy at 298.15 K (Hartree): -424.229636
Free energy at 298.15 K (Hartree): -424.277213
Heat capacity at 298.15 K (cal/mol K): 38.182
Atomization energy at 0 K (kcal/mol): -1996.3715653071
Atomization energy at 298.15 K (kcal/mol): -2008.333141865
Atomization enthalpy at 298.15 K (kcal/mol): -2020.1880418931
Atomization free energy at 298.15 K (kcal/mol): -1856.049885254