Molecule SMILES: CN1CC(=O)OCC1=N
Rotational constants A, B, C (GHz): 2.90962, 1.41845, 0.99981
Dipole moment mu (Debye): 2.3721
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1150.1574
Zero-point vibrational energy (Hartree): 0.136927
Internal energy at 0 K (Hartree): -455.182181
Internal energy at 298.15 K (Hartree): -455.17365
Enthalpy at 298.15 K (Hartree): -455.172706
Free energy at 298.15 K (Hartree): -455.215851
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1662.4326108131
Atomization energy at 298.15 K (kcal/mol): -1672.187865727
Atomization enthalpy at 298.15 K (kcal/mol): -1681.670781735
Atomization free energy at 298.15 K (kcal/mol): -1546.804664928