Molecule SMILES: N=C1COCC(=O)N1
Rotational constants A, B, C (GHz): 3.46873, 1.98349, 1.30597
Dipole moment mu (Debye): 0.8718
Isotropic polarizability alpha (Bohr^3): 61.21
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 874.9417
Zero-point vibrational energy (Hartree): 0.109267
Internal energy at 0 K (Hartree): -415.898851
Internal energy at 298.15 K (Hartree): -415.892088
Enthalpy at 298.15 K (Hartree): -415.891144
Free energy at 298.15 K (Hartree): -415.930076
Heat capacity at 298.15 K (cal/mol K): 25.192
Atomization energy at 0 K (kcal/mol): -1388.831156705
Atomization energy at 298.15 K (kcal/mol): -1397.02956179
Atomization enthalpy at 298.15 K (kcal/mol): -1404.734117292
Atomization free energy at 298.15 K (kcal/mol): -1294.167031492