Molecule SMILES: CC1CCC1NC(C)=O
Rotational constants A, B, C (GHz): 3.11536, 0.91622, 0.83349
Dipole moment mu (Debye): 3.4062
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1509.8956
Zero-point vibrational energy (Hartree): 0.193265
Internal energy at 0 K (Hartree): -404.383241
Internal energy at 298.15 K (Hartree): -404.37298
Enthalpy at 298.15 K (Hartree): -404.372036
Free energy at 298.15 K (Hartree): -404.419957
Heat capacity at 298.15 K (cal/mol K): 36.932
Atomization energy at 0 K (kcal/mol): -2073.194354632
Atomization energy at 298.15 K (kcal/mol): -2086.308037714
Atomization enthalpy at 298.15 K (kcal/mol): -2098.755933747
Atomization free energy at 298.15 K (kcal/mol): -1926.6145273221