Molecule SMILES: N=COC1CCNC1=O
Rotational constants A, B, C (GHz): 2.86099, 1.23588, 0.98713
Dipole moment mu (Debye): 3.8177
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1209.7705
Zero-point vibrational energy (Hartree): 0.13751
Internal energy at 0 K (Hartree): -455.183513
Internal energy at 298.15 K (Hartree): -455.175052
Enthalpy at 298.15 K (Hartree): -455.174108
Free energy at 298.15 K (Hartree): -455.21747
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1663.2684528011
Atomization energy at 298.15 K (kcal/mol): -1673.067633345
Atomization enthalpy at 298.15 K (kcal/mol): -1682.550549353
Atomization free energy at 298.15 K (kcal/mol): -1547.820601999