Molecule SMILES: CCC1CC1CC(N)=O
Rotational constants A, B, C (GHz): 3.99338, 0.71851, 0.65445
Dipole moment mu (Debye): 3.8287
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1764.7736
Zero-point vibrational energy (Hartree): 0.192996
Internal energy at 0 K (Hartree): -404.379008
Internal energy at 298.15 K (Hartree): -404.368371
Enthalpy at 298.15 K (Hartree): -404.367427
Free energy at 298.15 K (Hartree): -404.416036
Heat capacity at 298.15 K (cal/mol K): 38.158
Atomization energy at 0 K (kcal/mol): -2070.5381090351
Atomization energy at 298.15 K (kcal/mol): -2083.4158487331
Atomization enthalpy at 298.15 K (kcal/mol): -2095.863744766
Atomization free energy at 298.15 K (kcal/mol): -1924.1540645331