Molecule SMILES: C1C(=O)OCC(=N1)N
Rotational constants A, B, C (GHz): 4.95753, 1.59861, 1.26929
Dipole moment mu (Debye): 4.7743
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 903.3883
Zero-point vibrational energy (Hartree): 0.108766
Internal energy at 0 K (Hartree): -415.901652
Internal energy at 298.15 K (Hartree): -415.89459
Enthalpy at 298.15 K (Hartree): -415.893646
Free energy at 298.15 K (Hartree): -415.933128
Heat capacity at 298.15 K (cal/mol K): 26.222
Atomization energy at 0 K (kcal/mol): -1390.588809414
Atomization energy at 298.15 K (kcal/mol): -1398.599589308
Atomization enthalpy at 298.15 K (kcal/mol): -1406.30414481
Atomization free energy at 298.15 K (kcal/mol): -1296.08218896