Molecule SMILES: OCC1CNC(=O)CN1
Rotational constants A, B, C (GHz): 4.00199, 0.97721, 0.81893
Dipole moment mu (Debye): 2.5986
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1363.3955
Zero-point vibrational energy (Hartree): 0.162086
Internal energy at 0 K (Hartree): -456.371645
Internal energy at 298.15 K (Hartree): -456.363061
Enthalpy at 298.15 K (Hartree): -456.362116
Free energy at 298.15 K (Hartree): -456.405183
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1780.980356075
Atomization energy at 298.15 K (kcal/mol): -1792.4794585
Atomization enthalpy at 298.15 K (kcal/mol): -1803.147739009
Atomization free energy at 298.15 K (kcal/mol): -1651.89861723