Molecule SMILES: CC(O)(C=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.14968, 1.49546, 1.31484
Dipole moment mu (Debye): 3.8118
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1094.6583
Zero-point vibrational energy (Hartree): 0.15429
Internal energy at 0 K (Hartree): -460.148641
Internal energy at 298.15 K (Hartree): -460.138487
Enthalpy at 298.15 K (Hartree): -460.137543
Free energy at 298.15 K (Hartree): -460.183351
Heat capacity at 298.15 K (cal/mol K): 37.184
Atomization energy at 0 K (kcal/mol): -1801.9184488781
Atomization energy at 298.15 K (kcal/mol): -1812.432989682
Atomization enthalpy at 298.15 K (kcal/mol): -1823.1018977
Atomization free energy at 298.15 K (kcal/mol): -1673.9323407471