Molecule SMILES: NC(=O)C1CCC11CC1
Rotational constants A, B, C (GHz): 2.48149, 1.48042, 1.04651
Dipole moment mu (Debye): 3.4955
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1183.7322
Zero-point vibrational energy (Hartree): 0.170887
Internal energy at 0 K (Hartree): -403.160152
Internal energy at 298.15 K (Hartree): -403.15101
Enthalpy at 298.15 K (Hartree): -403.150066
Free energy at 298.15 K (Hartree): -403.194453
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -1933.546619245
Atomization energy at 298.15 K (kcal/mol): -1945.58537941
Atomization enthalpy at 298.15 K (kcal/mol): -1956.847283433
Atomization free energy at 298.15 K (kcal/mol): -1798.822319472