Molecule SMILES: N=C1CCNC(=O)CO1
Rotational constants A, B, C (GHz): 3.10156, 1.32739, 0.99326
Dipole moment mu (Debye): 2.7773
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1154.1257
Zero-point vibrational energy (Hartree): 0.13802
Internal energy at 0 K (Hartree): -455.180544
Internal energy at 298.15 K (Hartree): -455.172396
Enthalpy at 298.15 K (Hartree): -455.171452
Free energy at 298.15 K (Hartree): -455.21391
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1661.40537858
Atomization energy at 298.15 K (kcal/mol): -1671.400969441
Atomization enthalpy at 298.15 K (kcal/mol): -1680.883885449
Atomization free energy at 298.15 K (kcal/mol): -1545.586669959