Molecule SMILES: CCC1CC(C1)C(N)=O
Rotational constants A, B, C (GHz): 4.16723, 0.81196, 0.76808
Dipole moment mu (Debye): 3.2686
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1584.3075
Zero-point vibrational energy (Hartree): 0.193637
Internal energy at 0 K (Hartree): -404.384054
Internal energy at 298.15 K (Hartree): -404.3737
Enthalpy at 298.15 K (Hartree): -404.372756
Free energy at 298.15 K (Hartree): -404.421088
Heat capacity at 298.15 K (cal/mol K): 37.15
Atomization energy at 0 K (kcal/mol): -2073.7045194491
Atomization energy at 298.15 K (kcal/mol): -2086.7598441941
Atomization enthalpy at 298.15 K (kcal/mol): -2099.207740227
Atomization free energy at 298.15 K (kcal/mol): -1927.3242400011