Molecule SMILES: OCC1CNC(=O)N1
Rotational constants A, B, C (GHz): 3.67544, 1.5762, 1.2487
Dipole moment mu (Debye): 4.5211
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 961.4947
Zero-point vibrational energy (Hartree): 0.132835
Internal energy at 0 K (Hartree): -417.102495
Internal energy at 298.15 K (Hartree): -417.094854
Enthalpy at 298.15 K (Hartree): -417.09391
Free energy at 298.15 K (Hartree): -417.13461
Heat capacity at 298.15 K (cal/mol K): 28.167
Atomization energy at 0 K (kcal/mol): -1516.276979587
Atomization energy at 298.15 K (kcal/mol): -1525.7015372581
Atomization enthalpy at 298.15 K (kcal/mol): -1534.59208477
Atomization free energy at 298.15 K (kcal/mol): -1408.800375612