Molecule SMILES: CC(=O)C1NC11COC1
Rotational constants A, B, C (GHz): 3.23966, 1.03953, 1.0061
Dipole moment mu (Debye): 2.2804
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1256.1311
Zero-point vibrational energy (Hartree): 0.145882
Internal energy at 0 K (Hartree): -439.049132
Internal energy at 298.15 K (Hartree): -439.04012
Enthalpy at 298.15 K (Hartree): -439.039176
Free energy at 298.15 K (Hartree): -439.083954
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1727.547337216
Atomization energy at 298.15 K (kcal/mol): -1737.889940554
Atomization enthalpy at 298.15 K (kcal/mol): -1747.965852567
Atomization free energy at 298.15 K (kcal/mol): -1606.264907732