Molecule SMILES: CC(=O)Oc1nnon1
Rotational constants A, B, C (GHz): 5.11288, 1.03235, 0.97619
Dipole moment mu (Debye): 3.7587
Isotropic polarizability alpha (Bohr^3): 57.05
HOMO energy (Hartree): -0.31
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1167.891
Zero-point vibrational energy (Hartree): 0.07493
Internal energy at 0 K (Hartree): -505.908033
Internal energy at 298.15 K (Hartree): -505.900131
Enthalpy at 298.15 K (Hartree): -505.899187
Free energy at 298.15 K (Hartree): -505.942169
Heat capacity at 298.15 K (cal/mol K): 26.524
Atomization energy at 0 K (kcal/mol): -1205.807489202
Atomization energy at 298.15 K (kcal/mol): -1211.513428539
Atomization enthalpy at 298.15 K (kcal/mol): -1218.031364522
Atomization free energy at 298.15 K (kcal/mol): -1123.33523635