Molecule SMILES: CC1CC(CC(N)=O)C1
Rotational constants A, B, C (GHz): 4.18453, 0.72374, 0.71403
Dipole moment mu (Debye): 3.2388
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1697.4864
Zero-point vibrational energy (Hartree): 0.193264
Internal energy at 0 K (Hartree): -404.384817
Internal energy at 298.15 K (Hartree): -404.374511
Enthalpy at 298.15 K (Hartree): -404.373567
Free energy at 298.15 K (Hartree): -404.421957
Heat capacity at 298.15 K (cal/mol K): 37.304
Atomization energy at 0 K (kcal/mol): -2074.1833088161
Atomization energy at 298.15 K (kcal/mol): -2087.2687539931
Atomization enthalpy at 298.15 K (kcal/mol): -2099.716650026
Atomization free energy at 298.15 K (kcal/mol): -1927.8695453221