Molecule SMILES: CC1OC1COCC=O
Rotational constants A, B, C (GHz): 6.13232, 0.55339, 0.53106
Dipole moment mu (Debye): 3.742
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 2033.4648
Zero-point vibrational energy (Hartree): 0.154833
Internal energy at 0 K (Hartree): -460.134323
Internal energy at 298.15 K (Hartree): -460.123982
Enthalpy at 298.15 K (Hartree): -460.123037
Free energy at 298.15 K (Hartree): -460.171771
Heat capacity at 298.15 K (cal/mol K): 34.697
Atomization energy at 0 K (kcal/mol): -1792.9337750161
Atomization energy at 298.15 K (kcal/mol): -1803.3309716371
Atomization enthalpy at 298.15 K (kcal/mol): -1813.9992521461
Atomization free energy at 298.15 K (kcal/mol): -1666.665786527