Molecule SMILES: C(C=O)OCC(=O)N
Rotational constants A, B, C (GHz): 5.79846, 0.85401, 0.79117
Dipole moment mu (Debye): 3.3685
Isotropic polarizability alpha (Bohr^3): 58.95
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1361.1669
Zero-point vibrational energy (Hartree): 0.115868
Internal energy at 0 K (Hartree): -436.96045
Internal energy at 298.15 K (Hartree): -436.951347
Enthalpy at 298.15 K (Hartree): -436.950403
Free energy at 298.15 K (Hartree): -436.996123
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1439.413402177
Atomization energy at 298.15 K (kcal/mol): -1447.031988946
Atomization enthalpy at 298.15 K (kcal/mol): -1455.329540453
Atomization free energy at 298.15 K (kcal/mol): -1340.907039357