Molecule SMILES: N=C1CNCCC(=O)O1
Rotational constants A, B, C (GHz): 2.27009, 1.71129, 1.11406
Dipole moment mu (Debye): 2.83
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1080.465
Zero-point vibrational energy (Hartree): 0.137927
Internal energy at 0 K (Hartree): -455.172668
Internal energy at 298.15 K (Hartree): -455.164686
Enthalpy at 298.15 K (Hartree): -455.163742
Free energy at 298.15 K (Hartree): -455.205779
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1656.463117696
Atomization energy at 298.15 K (kcal/mol): -1666.5628750511
Atomization enthalpy at 298.15 K (kcal/mol): -1676.045791059
Atomization free energy at 298.15 K (kcal/mol): -1540.48439428