Molecule SMILES: CC12C3C(CN13)NC2=O
Rotational constants A, B, C (GHz): 2.54767, 2.08644, 1.41989
Dipole moment mu (Debye): 3.5917
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 930.9457
Zero-point vibrational energy (Hartree): 0.137838
Internal energy at 0 K (Hartree): -418.002133
Internal energy at 298.15 K (Hartree): -417.994929
Enthalpy at 298.15 K (Hartree): -417.993985
Free energy at 298.15 K (Hartree): -418.033445
Heat capacity at 298.15 K (cal/mol K): 28.749
Atomization energy at 0 K (kcal/mol): -1686.1267231441
Atomization energy at 298.15 K (kcal/mol): -1696.7153100101
Atomization enthalpy at 298.15 K (kcal/mol): -1706.1982260181
Atomization free energy at 298.15 K (kcal/mol): -1569.275134709