Molecule SMILES: CC1CCC(C1)NC=O
Rotational constants A, B, C (GHz): 3.77611, 0.818, 0.75636
Dipole moment mu (Debye): 3.7995
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1585.2022
Zero-point vibrational energy (Hartree): 0.195475
Internal energy at 0 K (Hartree): -404.399428
Internal energy at 298.15 K (Hartree): -404.389939
Enthalpy at 298.15 K (Hartree): -404.388995
Free energy at 298.15 K (Hartree): -404.435342
Heat capacity at 298.15 K (cal/mol K): 35.013
Atomization energy at 0 K (kcal/mol): -2083.3518428151
Atomization energy at 298.15 K (kcal/mol): -2096.9499628451
Atomization enthalpy at 298.15 K (kcal/mol): -2109.397858878
Atomization free energy at 298.15 K (kcal/mol): -1936.2687532871