Molecule SMILES: O=C1C=CC2C3CN2C13
Rotational constants A, B, C (GHz): 3.31187, 1.76551, 1.32642
Dipole moment mu (Debye): 3.7354
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0662
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 938.0867
Zero-point vibrational energy (Hartree): 0.127193
Internal energy at 0 K (Hartree): -400.696579
Internal energy at 298.15 K (Hartree): -400.690315
Enthalpy at 298.15 K (Hartree): -400.689371
Free energy at 298.15 K (Hartree): -400.72709
Heat capacity at 298.15 K (cal/mol K): 25.729
Atomization energy at 0 K (kcal/mol): -1643.3356294161
Atomization energy at 298.15 K (kcal/mol): -1653.6261495071
Atomization enthalpy at 298.15 K (kcal/mol): -1662.51606951
Atomization free energy at 298.15 K (kcal/mol): -1532.9749940771