Molecule SMILES: CC(=O)C1C2C3OC2C13
Rotational constants A, B, C (GHz): 4.74762, 1.15331, 1.0522
Dipole moment mu (Debye): 3.4705
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1147.778
Zero-point vibrational energy (Hartree): 0.134295
Internal energy at 0 K (Hartree): -421.745714
Internal energy at 298.15 K (Hartree): -421.737953
Enthalpy at 298.15 K (Hartree): -421.737009
Free energy at 298.15 K (Hartree): -421.779107
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1686.0966027121
Atomization energy at 298.15 K (kcal/mol): -1696.3362945741
Atomization enthalpy at 298.15 K (kcal/mol): -1705.819210582
Atomization free energy at 298.15 K (kcal/mol): -1570.911050672