Molecule SMILES: O=CC1=CC2C3CN2C13
Rotational constants A, B, C (GHz): 4.33575, 1.27834, 1.11333
Dipole moment mu (Debye): 3.6157
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1074.5055
Zero-point vibrational energy (Hartree): 0.125698
Internal energy at 0 K (Hartree): -400.675878
Internal energy at 298.15 K (Hartree): -400.669202
Enthalpy at 298.15 K (Hartree): -400.668258
Free energy at 298.15 K (Hartree): -400.707141
Heat capacity at 298.15 K (cal/mol K): 26.347
Atomization energy at 0 K (kcal/mol): -1630.3455656071
Atomization energy at 298.15 K (kcal/mol): -1640.3775519901
Atomization enthalpy at 298.15 K (kcal/mol): -1649.267471993
Atomization free energy at 298.15 K (kcal/mol): -1520.4568170361