Molecule SMILES: CC12NC3C1OC23C
Rotational constants A, B, C (GHz): 2.85093, 2.24563, 2.08832
Dipole moment mu (Debye): 1.7029
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 792.117
Zero-point vibrational energy (Hartree): 0.140942
Internal energy at 0 K (Hartree): -363.762078
Internal energy at 298.15 K (Hartree): -363.754752
Enthalpy at 298.15 K (Hartree): -363.753808
Free energy at 298.15 K (Hartree): -363.793092
Heat capacity at 298.15 K (cal/mol K): 28.55
Atomization energy at 0 K (kcal/mol): -1587.942272441
Atomization energy at 298.15 K (kcal/mol): -1598.454303209
Atomization enthalpy at 298.15 K (kcal/mol): -1607.937846726
Atomization free energy at 298.15 K (kcal/mol): -1473.653430762