Molecule SMILES: C1C2C=CC3OCC3N12
Rotational constants A, B, C (GHz): 2.79229, 1.9821, 1.44013
Dipole moment mu (Debye): 0.9891
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 928.7935
Zero-point vibrational energy (Hartree): 0.150652
Internal energy at 0 K (Hartree): -401.902848
Internal energy at 298.15 K (Hartree): -401.896122
Enthalpy at 298.15 K (Hartree): -401.895178
Free energy at 298.15 K (Hartree): -401.933787
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1772.4286634231
Atomization energy at 298.15 K (kcal/mol): -1784.2063798441
Atomization enthalpy at 298.15 K (kcal/mol): -1794.282291857
Atomization free energy at 298.15 K (kcal/mol): -1648.9656401641