Molecule SMILES: O=CC1=C2NC3C(C1)C23
Rotational constants A, B, C (GHz): 3.66202, 1.48273, 1.22568
Dipole moment mu (Debye): 4.7251
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1426
Electronic spatial extent r2 (Bohr^2): 998.9309
Zero-point vibrational energy (Hartree): 0.124465
Internal energy at 0 K (Hartree): -400.623075
Internal energy at 298.15 K (Hartree): -400.616116
Enthalpy at 298.15 K (Hartree): -400.615172
Free energy at 298.15 K (Hartree): -400.654486
Heat capacity at 298.15 K (cal/mol K): 27.462
Atomization energy at 0 K (kcal/mol): -1597.21120788
Atomization energy at 298.15 K (kcal/mol): -1607.065609216
Atomization enthalpy at 298.15 K (kcal/mol): -1615.955529219
Atomization free energy at 298.15 K (kcal/mol): -1487.4153306411