Molecule SMILES: O=C1CC23NC(C=C2)C13
Rotational constants A, B, C (GHz): 3.34351, 1.59833, 1.49177
Dipole moment mu (Debye): 1.6962
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 916.9944
Zero-point vibrational energy (Hartree): 0.124645
Internal energy at 0 K (Hartree): -400.623353
Internal energy at 298.15 K (Hartree): -400.616709
Enthalpy at 298.15 K (Hartree): -400.615765
Free energy at 298.15 K (Hartree): -400.654179
Heat capacity at 298.15 K (cal/mol K): 27.534
Atomization energy at 0 K (kcal/mol): -1597.385655382
Atomization energy at 298.15 K (kcal/mol): -1607.437722053
Atomization enthalpy at 298.15 K (kcal/mol): -1616.327642056
Atomization free energy at 298.15 K (kcal/mol): -1487.2226853781