Molecule SMILES: O=CC1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.55147, 1.29217, 1.26871
Dipole moment mu (Debye): 1.1232
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 995.5161
Zero-point vibrational energy (Hartree): 0.125426
Internal energy at 0 K (Hartree): -400.663094
Internal energy at 298.15 K (Hartree): -400.656562
Enthalpy at 298.15 K (Hartree): -400.655618
Free energy at 298.15 K (Hartree): -400.694503
Heat capacity at 298.15 K (cal/mol K): 25.656
Atomization energy at 0 K (kcal/mol): -1622.3234905511
Atomization energy at 298.15 K (kcal/mol): -1632.44583823
Atomization enthalpy at 298.15 K (kcal/mol): -1641.335758233
Atomization free energy at 298.15 K (kcal/mol): -1512.526358294