Molecule SMILES: CC(=O)NC1CC2OC12
Rotational constants A, B, C (GHz): 4.12593, 0.92545, 0.85594
Dipole moment mu (Debye): 2.0741
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1381.1226
Zero-point vibrational energy (Hartree): 0.146627
Internal energy at 0 K (Hartree): -439.080312
Internal energy at 298.15 K (Hartree): -439.071378
Enthalpy at 298.15 K (Hartree): -439.070434
Free energy at 298.15 K (Hartree): -439.116192
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1747.113067836
Atomization energy at 298.15 K (kcal/mol): -1757.504616876
Atomization enthalpy at 298.15 K (kcal/mol): -1767.580528889
Atomization free energy at 298.15 K (kcal/mol): -1626.494542874