Molecule SMILES: CCC(=O)NC1COC1
Rotational constants A, B, C (GHz): 5.13006, 0.68954, 0.67756
Dipole moment mu (Debye): 2.9237
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1730.7001
Zero-point vibrational energy (Hartree): 0.17011
Internal energy at 0 K (Hartree): -440.298291
Internal energy at 298.15 K (Hartree): -440.288406
Enthalpy at 298.15 K (Hartree): -440.287461
Free energy at 298.15 K (Hartree): -440.335033
Heat capacity at 298.15 K (cal/mol K): 34.362
Atomization energy at 0 K (kcal/mol): -1883.5542322331
Atomization energy at 298.15 K (kcal/mol): -1895.126125702
Atomization enthalpy at 298.15 K (kcal/mol): -1906.387402216
Atomization free energy at 298.15 K (kcal/mol): -1750.1056582571