Molecule SMILES: CN1CCC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.9919, 1.44371, 1.01488
Dipole moment mu (Debye): 4.1212
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1143.1487
Zero-point vibrational energy (Hartree): 0.137285
Internal energy at 0 K (Hartree): -455.20531
Internal energy at 298.15 K (Hartree): -455.196896
Enthalpy at 298.15 K (Hartree): -455.195952
Free energy at 298.15 K (Hartree): -455.238888
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1676.946266474
Atomization energy at 298.15 K (kcal/mol): -1686.774939941
Atomization enthalpy at 298.15 K (kcal/mol): -1696.257855949
Atomization free energy at 298.15 K (kcal/mol): -1561.260589761