Molecule SMILES: N=C1OCCCNC1=O
Rotational constants A, B, C (GHz): 2.33988, 1.71341, 1.14253
Dipole moment mu (Debye): 5.9463
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1072.7258
Zero-point vibrational energy (Hartree): 0.137742
Internal energy at 0 K (Hartree): -455.172028
Internal energy at 298.15 K (Hartree): -455.163863
Enthalpy at 298.15 K (Hartree): -455.162919
Free energy at 298.15 K (Hartree): -455.205219
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1656.0615119361
Atomization energy at 298.15 K (kcal/mol): -1666.0464351441
Atomization enthalpy at 298.15 K (kcal/mol): -1675.529351152
Atomization free energy at 298.15 K (kcal/mol): -1540.1329892401