Molecule SMILES: N=C1CCNCC(=O)O1
Rotational constants A, B, C (GHz): 2.25717, 1.71449, 1.13157
Dipole moment mu (Debye): 2.4216
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1076.0226
Zero-point vibrational energy (Hartree): 0.137737
Internal energy at 0 K (Hartree): -455.175528
Internal energy at 298.15 K (Hartree): -455.167495
Enthalpy at 298.15 K (Hartree): -455.166551
Free energy at 298.15 K (Hartree): -455.208682
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1658.257793436
Atomization energy at 298.15 K (kcal/mol): -1668.325547832
Atomization enthalpy at 298.15 K (kcal/mol): -1677.8084638401
Atomization free energy at 298.15 K (kcal/mol): -1542.306052907