Molecule SMILES: O=CN1C2C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.33816, 1.43714, 1.38925
Dipole moment mu (Debye): 3.8821
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 942.4615
Zero-point vibrational energy (Hartree): 0.125936
Internal energy at 0 K (Hartree): -400.68415
Internal energy at 298.15 K (Hartree): -400.677815
Enthalpy at 298.15 K (Hartree): -400.676871
Free energy at 298.15 K (Hartree): -400.715136
Heat capacity at 298.15 K (cal/mol K): 25.486
Atomization energy at 0 K (kcal/mol): -1635.536320055
Atomization energy at 298.15 K (kcal/mol): -1645.782287007
Atomization enthalpy at 298.15 K (kcal/mol): -1654.67220701
Atomization free energy at 298.15 K (kcal/mol): -1525.473751491