Molecule SMILES: OC1(COC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.88631, 1.3182, 1.17954
Dipole moment mu (Debye): 2.3407
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1080.2371
Zero-point vibrational energy (Hartree): 0.123791
Internal energy at 0 K (Hartree): -475.004837
Internal energy at 298.15 K (Hartree): -474.996319
Enthalpy at 298.15 K (Hartree): -474.995375
Free energy at 298.15 K (Hartree): -475.038619
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1563.4185932121
Atomization energy at 298.15 K (kcal/mol): -1572.2934529991
Atomization enthalpy at 298.15 K (kcal/mol): -1581.1833730021
Atomization free energy at 298.15 K (kcal/mol): -1454.598492468