Molecule SMILES: N=COC12CC1C1NC21
Rotational constants A, B, C (GHz): 4.38724, 1.05516, 0.98818
Dipole moment mu (Debye): 2.6503
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1217.9912
Zero-point vibrational energy (Hartree): 0.135552
Internal energy at 0 K (Hartree): -417.904307
Internal energy at 298.15 K (Hartree): -417.896514
Enthalpy at 298.15 K (Hartree): -417.895569
Free energy at 298.15 K (Hartree): -417.937143
Heat capacity at 298.15 K (cal/mol K): 29.966
Atomization energy at 0 K (kcal/mol): -1624.7400277101
Atomization energy at 298.15 K (kcal/mol): -1634.959011775
Atomization enthalpy at 298.15 K (kcal/mol): -1644.441300274
Atomization free energy at 298.15 K (kcal/mol): -1508.844762991