Molecule SMILES: O=CC1=C2CC3C(C1)N23
Rotational constants A, B, C (GHz): 3.78766, 1.43711, 1.19079
Dipole moment mu (Debye): 3.1348
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1016.2232
Zero-point vibrational energy (Hartree): 0.125086
Internal energy at 0 K (Hartree): -400.658918
Internal energy at 298.15 K (Hartree): -400.652048
Enthalpy at 298.15 K (Hartree): -400.651104
Free energy at 298.15 K (Hartree): -400.690283
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1619.7030129671
Atomization energy at 298.15 K (kcal/mol): -1629.6132626041
Atomization enthalpy at 298.15 K (kcal/mol): -1638.503182607
Atomization free energy at 298.15 K (kcal/mol): -1509.8782703141