Molecule SMILES: CC12N3C4C3C1(O)C24O
Rotational constants A, B, C (GHz): 1.95497, 1.85942, 1.84644
Dipole moment mu (Debye): 3.3561
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 924.3252
Zero-point vibrational energy (Hartree): 0.121745
Internal energy at 0 K (Hartree): -437.749454
Internal energy at 298.15 K (Hartree): -437.741255
Enthalpy at 298.15 K (Hartree): -437.740311
Free energy at 298.15 K (Hartree): -437.781725
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1539.8393150281
Atomization energy at 298.15 K (kcal/mol): -1548.9149776951
Atomization enthalpy at 298.15 K (kcal/mol): -1557.804897698
Atomization free energy at 298.15 K (kcal/mol): -1430.327071857