Molecule SMILES: CC1CCCC1NC=O
Rotational constants A, B, C (GHz): 2.76223, 1.16079, 0.92394
Dipole moment mu (Debye): 3.648
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1333.926
Zero-point vibrational energy (Hartree): 0.195626
Internal energy at 0 K (Hartree): -404.397899
Internal energy at 298.15 K (Hartree): -404.388479
Enthalpy at 298.15 K (Hartree): -404.387535
Free energy at 298.15 K (Hartree): -404.433241
Heat capacity at 298.15 K (cal/mol K): 34.946
Atomization energy at 0 K (kcal/mol): -2082.3923815541
Atomization energy at 298.15 K (kcal/mol): -2096.0337997051
Atomization enthalpy at 298.15 K (kcal/mol): -2108.481695738
Atomization free energy at 298.15 K (kcal/mol): -1934.9503568781