Molecule SMILES: O=CC1=C2CC3C2N3C1
Rotational constants A, B, C (GHz): 3.73553, 1.45696, 1.21994
Dipole moment mu (Debye): 3.4297
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0937
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 1002.5602
Zero-point vibrational energy (Hartree): 0.124242
Internal energy at 0 K (Hartree): -400.633851
Internal energy at 298.15 K (Hartree): -400.626886
Enthalpy at 298.15 K (Hartree): -400.625942
Free energy at 298.15 K (Hartree): -400.665266
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1603.9732448641
Atomization energy at 298.15 K (kcal/mol): -1613.8238811461
Atomization enthalpy at 298.15 K (kcal/mol): -1622.713801149
Atomization free energy at 298.15 K (kcal/mol): -1494.1798776611