Molecule SMILES: OC1C2CCC12NC=O
Rotational constants A, B, C (GHz): 2.85744, 1.37473, 1.13275
Dipole moment mu (Debye): 3.5914
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1113.6889
Zero-point vibrational energy (Hartree): 0.147991
Internal energy at 0 K (Hartree): -439.075608
Internal energy at 298.15 K (Hartree): -439.067147
Enthalpy at 298.15 K (Hartree): -439.066202
Free energy at 298.15 K (Hartree): -439.108944
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1744.1612655001
Atomization energy at 298.15 K (kcal/mol): -1754.849626297
Atomization enthalpy at 298.15 K (kcal/mol): -1764.924910801
Atomization free energy at 298.15 K (kcal/mol): -1621.946357642