Molecule SMILES: CCC1C(CO)OC1=O
Rotational constants A, B, C (GHz): 2.53727, 1.13366, 0.85489
Dipole moment mu (Debye): 2.9672
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1368.8314
Zero-point vibrational energy (Hartree): 0.15836
Internal energy at 0 K (Hartree): -460.190826
Internal energy at 298.15 K (Hartree): -460.18137
Enthalpy at 298.15 K (Hartree): -460.180425
Free energy at 298.15 K (Hartree): -460.225678
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -1828.3899160431
Atomization energy at 298.15 K (kcal/mol): -1839.3424581291
Atomization enthalpy at 298.15 K (kcal/mol): -1850.0107386381
Atomization free energy at 298.15 K (kcal/mol): -1700.4929141901