Molecule SMILES: CC1CCCN(C1)C=O
Rotational constants A, B, C (GHz): 2.94365, 1.11955, 0.87881
Dipole moment mu (Debye): 3.9933
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1372.0082
Zero-point vibrational energy (Hartree): 0.196339
Internal energy at 0 K (Hartree): -404.403684
Internal energy at 298.15 K (Hartree): -404.39481
Enthalpy at 298.15 K (Hartree): -404.393866
Free energy at 298.15 K (Hartree): -404.437286
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -2086.022521119
Atomization energy at 298.15 K (kcal/mol): -2100.0065591841
Atomization enthalpy at 298.15 K (kcal/mol): -2112.454455217
Atomization free energy at 298.15 K (kcal/mol): -1937.488630783