Molecule SMILES: O=C1CNC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.00831, 1.61026, 1.16034
Dipole moment mu (Debye): 1.3785
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1003.492
Zero-point vibrational energy (Hartree): 0.114609
Internal energy at 0 K (Hartree): -453.976663
Internal energy at 298.15 K (Hartree): -453.969299
Enthalpy at 298.15 K (Hartree): -453.968355
Free energy at 298.15 K (Hartree): -454.008808
Heat capacity at 298.15 K (cal/mol K): 27.63
Atomization energy at 0 K (kcal/mol): -1533.810836065
Atomization energy at 298.15 K (kcal/mol): -1542.521288494
Atomization enthalpy at 298.15 K (kcal/mol): -1550.818212492
Atomization free energy at 298.15 K (kcal/mol): -1430.596900727