Molecule SMILES: CC12C=CC3N1C2C3=O
Rotational constants A, B, C (GHz): 3.25238, 1.67689, 1.34912
Dipole moment mu (Debye): 2.977
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 957.0097
Zero-point vibrational energy (Hartree): 0.124592
Internal energy at 0 K (Hartree): -400.728995
Internal energy at 298.15 K (Hartree): -400.721917
Enthalpy at 298.15 K (Hartree): -400.720973
Free energy at 298.15 K (Hartree): -400.760165
Heat capacity at 298.15 K (cal/mol K): 28.283
Atomization energy at 0 K (kcal/mol): -1663.67696116
Atomization energy at 298.15 K (kcal/mol): -1673.4566889251
Atomization enthalpy at 298.15 K (kcal/mol): -1682.346608928
Atomization free energy at 298.15 K (kcal/mol): -1553.729854252