Molecule SMILES: C1CNC(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.89611, 1.31679, 1.01383
Dipole moment mu (Debye): 3.304
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1151.8045
Zero-point vibrational energy (Hartree): 0.138662
Internal energy at 0 K (Hartree): -455.212014
Internal energy at 298.15 K (Hartree): -455.203847
Enthalpy at 298.15 K (Hartree): -455.202903
Free energy at 298.15 K (Hartree): -455.245381
Heat capacity at 298.15 K (cal/mol K): 30.495
Atomization energy at 0 K (kcal/mol): -1681.1530868101
Atomization energy at 298.15 K (kcal/mol): -1691.136755
Atomization enthalpy at 298.15 K (kcal/mol): -1700.619671008
Atomization free energy at 298.15 K (kcal/mol): -1565.335005698