Molecule SMILES: N=COC12CC3C1NC23
Rotational constants A, B, C (GHz): 3.74323, 1.29185, 1.08442
Dipole moment mu (Debye): 4.0989
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1113.7303
Zero-point vibrational energy (Hartree): 0.13675
Internal energy at 0 K (Hartree): -417.902747
Internal energy at 298.15 K (Hartree): -417.895327
Enthalpy at 298.15 K (Hartree): -417.894383
Free energy at 298.15 K (Hartree): -417.935216
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1623.76111367
Atomization energy at 298.15 K (kcal/mol): -1634.214158592
Atomization enthalpy at 298.15 K (kcal/mol): -1643.6970746
Atomization free energy at 298.15 K (kcal/mol): -1507.635553148