Molecule SMILES: CC1N2C3C2C2C3C12O
Rotational constants A, B, C (GHz): 2.56883, 2.17929, 1.49772
Dipole moment mu (Debye): 1.4938
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 911.0249
Zero-point vibrational energy (Hartree): 0.148141
Internal energy at 0 K (Hartree): -401.883622
Internal energy at 298.15 K (Hartree): -401.87636
Enthalpy at 298.15 K (Hartree): -401.875416
Free energy at 298.15 K (Hartree): -401.914741
Heat capacity at 298.15 K (cal/mol K): 29.918
Atomization energy at 0 K (kcal/mol): -1760.364175389
Atomization energy at 298.15 K (kcal/mol): -1771.805546986
Atomization enthalpy at 298.15 K (kcal/mol): -1781.881458999
Atomization free energy at 298.15 K (kcal/mol): -1637.01410375