Molecule SMILES: Cn1ccc2c1nco2
Rotational constants A, B, C (GHz): 3.38736, 1.7313, 1.15427
Dipole moment mu (Debye): 1.871
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 996.3644
Zero-point vibrational energy (Hartree): 0.115481
Internal energy at 0 K (Hartree): -416.843539
Internal energy at 298.15 K (Hartree): -416.836392
Enthalpy at 298.15 K (Hartree): -416.835448
Free energy at 298.15 K (Hartree): -416.875607
Heat capacity at 298.15 K (cal/mol K): 26.626
Atomization energy at 0 K (kcal/mol): -1586.9501807121
Atomization energy at 298.15 K (kcal/mol): -1595.797430103
Atomization enthalpy at 298.15 K (kcal/mol): -1604.094354101
Atomization free energy at 298.15 K (kcal/mol): -1483.943950853