Molecule SMILES: O=C1CC2C=CC(=O)N12
Rotational constants A, B, C (GHz): 2.5984, 1.98465, 1.2223
Dipole moment mu (Debye): 6.09
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 951.4544
Zero-point vibrational energy (Hartree): 0.102345
Internal energy at 0 K (Hartree): -436.736203
Internal energy at 298.15 K (Hartree): -436.729435
Enthalpy at 298.15 K (Hartree): -436.728491
Free energy at 298.15 K (Hartree): -436.767678
Heat capacity at 298.15 K (cal/mol K): 25.788
Atomization energy at 0 K (kcal/mol): -1531.8668131831
Atomization energy at 298.15 K (kcal/mol): -1540.0633357411
Atomization enthalpy at 298.15 K (kcal/mol): -1547.767263734
Atomization free energy at 298.15 K (kcal/mol): -1435.22603462