Molecule SMILES: C1CC=C2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.30647, 1.59778, 1.29197
Dipole moment mu (Debye): 1.8177
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1004.7056
Zero-point vibrational energy (Hartree): 0.149854
Internal energy at 0 K (Hartree): -401.884048
Internal energy at 298.15 K (Hartree): -401.877003
Enthalpy at 298.15 K (Hartree): -401.876058
Free energy at 298.15 K (Hartree): -401.915454
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1760.631494223
Atomization energy at 298.15 K (kcal/mol): -1772.2090352731
Atomization enthalpy at 298.15 K (kcal/mol): -1782.284319777
Atomization free energy at 298.15 K (kcal/mol): -1637.4615176671