Molecule SMILES: OCC1CNCC(=O)N1
Rotational constants A, B, C (GHz): 2.52444, 1.25632, 0.8834
Dipole moment mu (Debye): 4.5816
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1293.5294
Zero-point vibrational energy (Hartree): 0.16163
Internal energy at 0 K (Hartree): -456.370261
Internal energy at 298.15 K (Hartree): -456.361469
Enthalpy at 298.15 K (Hartree): -456.360525
Free energy at 298.15 K (Hartree): -456.404055
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -1780.1118836191
Atomization energy at 298.15 K (kcal/mol): -1791.4804641721
Atomization enthalpy at 298.15 K (kcal/mol): -1802.14937219
Atomization free energy at 298.15 K (kcal/mol): -1651.190787078