Molecule SMILES: CCC1CC(=O)NC1C
Rotational constants A, B, C (GHz): 2.43439, 1.19491, 0.88444
Dipole moment mu (Debye): 3.973
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1380.8187
Zero-point vibrational energy (Hartree): 0.195007
Internal energy at 0 K (Hartree): -404.411406
Internal energy at 298.15 K (Hartree): -404.401927
Enthalpy at 298.15 K (Hartree): -404.400983
Free energy at 298.15 K (Hartree): -404.445676
Heat capacity at 298.15 K (cal/mol K): 35.922
Atomization energy at 0 K (kcal/mol): -2090.8681456171
Atomization energy at 298.15 K (kcal/mol): -2104.4725407371
Atomization enthalpy at 298.15 K (kcal/mol): -2116.92043677
Atomization free energy at 298.15 K (kcal/mol): -1942.7534312931