Molecule SMILES: CC1CCC(N)=CC1=O
Rotational constants A, B, C (GHz): 2.87726, 1.28014, 0.91926
Dipole moment mu (Debye): 5.4791
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1280.8087
Zero-point vibrational energy (Hartree): 0.172191
Internal energy at 0 K (Hartree): -403.207612
Internal energy at 298.15 K (Hartree): -403.198716
Enthalpy at 298.15 K (Hartree): -403.197772
Free energy at 298.15 K (Hartree): -403.24088
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -1963.328196385
Atomization energy at 298.15 K (kcal/mol): -1975.5213237641
Atomization enthalpy at 298.15 K (kcal/mol): -1986.783227787
Atomization free energy at 298.15 K (kcal/mol): -1827.9556798151