Molecule SMILES: N=COC1C2C3CN2C13
Rotational constants A, B, C (GHz): 6.58114, 0.90651, 0.88998
Dipole moment mu (Debye): 1.6533
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1316.799
Zero-point vibrational energy (Hartree): 0.136312
Internal energy at 0 K (Hartree): -417.893207
Internal energy at 298.15 K (Hartree): -417.885683
Enthalpy at 298.15 K (Hartree): -417.884739
Free energy at 298.15 K (Hartree): -417.926595
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1617.7746778101
Atomization energy at 298.15 K (kcal/mol): -1628.162461796
Atomization enthalpy at 298.15 K (kcal/mol): -1637.645377804
Atomization free energy at 298.15 K (kcal/mol): -1502.225798059