Molecule SMILES: CC12CCC1C2C(N)=O
Rotational constants A, B, C (GHz): 2.59842, 1.36312, 1.11239
Dipole moment mu (Debye): 3.2836
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1183.6966
Zero-point vibrational energy (Hartree): 0.170958
Internal energy at 0 K (Hartree): -403.161927
Internal energy at 298.15 K (Hartree): -403.15278
Enthalpy at 298.15 K (Hartree): -403.151836
Free energy at 298.15 K (Hartree): -403.195864
Heat capacity at 298.15 K (cal/mol K): 34.776
Atomization energy at 0 K (kcal/mol): -1934.6604477201
Atomization energy at 298.15 K (kcal/mol): -1946.6960703401
Atomization enthalpy at 298.15 K (kcal/mol): -1957.957974363
Atomization free energy at 298.15 K (kcal/mol): -1799.7077346711