Molecule SMILES: O=C1CNC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.31028, 1.98236, 1.16343
Dipole moment mu (Debye): 3.2193
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1000.8323
Zero-point vibrational energy (Hartree): 0.113908
Internal energy at 0 K (Hartree): -453.976806
Internal energy at 298.15 K (Hartree): -453.969107
Enthalpy at 298.15 K (Hartree): -453.968163
Free energy at 298.15 K (Hartree): -454.009266
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1533.9005698521
Atomization energy at 298.15 K (kcal/mol): -1542.400806766
Atomization enthalpy at 298.15 K (kcal/mol): -1550.697730764
Atomization free energy at 298.15 K (kcal/mol): -1430.8842998491