Molecule SMILES: NC(=O)C12CNC1CO2
Rotational constants A, B, C (GHz): 2.77642, 1.58692, 1.20069
Dipole moment mu (Debye): 2.0302
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1037.3484
Zero-point vibrational energy (Hartree): 0.137025
Internal energy at 0 K (Hartree): -455.127617
Internal energy at 298.15 K (Hartree): -455.119504
Enthalpy at 298.15 K (Hartree): -455.11856
Free energy at 298.15 K (Hartree): -455.160506
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1628.193209737
Atomization energy at 298.15 K (kcal/mol): -1638.2107634131
Atomization enthalpy at 298.15 K (kcal/mol): -1647.693679421
Atomization free energy at 298.15 K (kcal/mol): -1512.075179323