Molecule SMILES: CC1OC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.42501, 1.78863, 1.59741
Dipole moment mu (Debye): 1.3791
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 894.862
Zero-point vibrational energy (Hartree): 0.150179
Internal energy at 0 K (Hartree): -401.893782
Internal energy at 298.15 K (Hartree): -401.887259
Enthalpy at 298.15 K (Hartree): -401.886315
Free energy at 298.15 K (Hartree): -401.92449
Heat capacity at 298.15 K (cal/mol K): 27.004
Atomization energy at 0 K (kcal/mol): -1766.7396668291
Atomization energy at 298.15 K (kcal/mol): -1778.644767577
Atomization enthalpy at 298.15 K (kcal/mol): -1788.72067959
Atomization free energy at 298.15 K (kcal/mol): -1643.131688991