Molecule SMILES: CC1CCCC1C(N)=O
Rotational constants A, B, C (GHz): 2.67614, 1.21274, 1.09798
Dipole moment mu (Debye): 3.3751
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1240.2393
Zero-point vibrational energy (Hartree): 0.195289
Internal energy at 0 K (Hartree): -404.407524
Internal energy at 298.15 K (Hartree): -404.397666
Enthalpy at 298.15 K (Hartree): -404.396721
Free energy at 298.15 K (Hartree): -404.442919
Heat capacity at 298.15 K (cal/mol K): 36.239
Atomization energy at 0 K (kcal/mol): -2088.4321556791
Atomization energy at 298.15 K (kcal/mol): -2101.7987248881
Atomization enthalpy at 298.15 K (kcal/mol): -2114.245993412
Atomization free energy at 298.15 K (kcal/mol): -1941.0233889801