Molecule SMILES: O=CC1=CC2CN3C2C13
Rotational constants A, B, C (GHz): 3.93924, 1.35322, 1.19146
Dipole moment mu (Debye): 4.2516
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1032.2308
Zero-point vibrational energy (Hartree): 0.12583
Internal energy at 0 K (Hartree): -400.712045
Internal energy at 298.15 K (Hartree): -400.705327
Enthalpy at 298.15 K (Hartree): -400.704383
Free energy at 298.15 K (Hartree): -400.743294
Heat capacity at 298.15 K (cal/mol K): 26.577
Atomization energy at 0 K (kcal/mol): -1653.0406836101
Atomization energy at 298.15 K (kcal/mol): -1663.046314615
Atomization enthalpy at 298.15 K (kcal/mol): -1671.936234618
Atomization free energy at 298.15 K (kcal/mol): -1543.1431499131