Molecule SMILES: OC1CCNC(=O)C1
Rotational constants A, B, C (GHz): 3.34632, 1.71934, 1.19073
Dipole moment mu (Debye): 2.7646
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 977.3098
Zero-point vibrational energy (Hartree): 0.144301
Internal energy at 0 K (Hartree): -401.04659
Internal energy at 298.15 K (Hartree): -401.03902
Enthalpy at 298.15 K (Hartree): -401.038076
Free energy at 298.15 K (Hartree): -401.078472
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1629.800260286
Atomization energy at 298.15 K (kcal/mol): -1640.158551349
Atomization enthalpy at 298.15 K (kcal/mol): -1649.642094866
Atomization free energy at 298.15 K (kcal/mol): -1515.800072747