Molecule SMILES: N=C1OCCNCC1=O
Rotational constants A, B, C (GHz): 2.34753, 1.69511, 1.14699
Dipole moment mu (Debye): 4.1418
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1068.9547
Zero-point vibrational energy (Hartree): 0.137561
Internal energy at 0 K (Hartree): -455.146951
Internal energy at 298.15 K (Hartree): -455.138842
Enthalpy at 298.15 K (Hartree): -455.137898
Free energy at 298.15 K (Hartree): -455.18004
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1640.325468743
Atomization energy at 298.15 K (kcal/mol): -1650.345532455
Atomization enthalpy at 298.15 K (kcal/mol): -1659.828448463
Atomization free energy at 298.15 K (kcal/mol): -1524.3329401291