Molecule SMILES: CC12C3N4C1C2(O)C34C
Rotational constants A, B, C (GHz): 2.67605, 1.69525, 1.34719
Dipole moment mu (Debye): 1.1848
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1023.6836
Zero-point vibrational energy (Hartree): 0.145384
Internal energy at 0 K (Hartree): -401.832069
Internal energy at 298.15 K (Hartree): -401.823596
Enthalpy at 298.15 K (Hartree): -401.822652
Free energy at 298.15 K (Hartree): -401.864519
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1728.014203912
Atomization energy at 298.15 K (kcal/mol): -1738.6956621101
Atomization enthalpy at 298.15 K (kcal/mol): -1748.771574123
Atomization free energy at 298.15 K (kcal/mol): -1605.499346752