Molecule SMILES: CCC12CNC1C(=N)O2
Rotational constants A, B, C (GHz): 2.70829, 1.41815, 1.08852
Dipole moment mu (Debye): 3.8379
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1165.8092
Zero-point vibrational energy (Hartree): 0.159551
Internal energy at 0 K (Hartree): -419.178796
Internal energy at 298.15 K (Hartree): -419.170266
Enthalpy at 298.15 K (Hartree): -419.169322
Free energy at 298.15 K (Hartree): -419.212085
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1796.641725697
Atomization energy at 298.15 K (kcal/mol): -1808.1753411171
Atomization enthalpy at 298.15 K (kcal/mol): -1818.8442491351
Atomization free energy at 298.15 K (kcal/mol): -1667.6597607831