Molecule SMILES: NC(=O)C1CCC2CC12
Rotational constants A, B, C (GHz): 3.13856, 1.22125, 1.13678
Dipole moment mu (Debye): 3.4046
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1169.7887
Zero-point vibrational energy (Hartree): 0.173068
Internal energy at 0 K (Hartree): -403.189947
Internal energy at 298.15 K (Hartree): -403.18142
Enthalpy at 298.15 K (Hartree): -403.180476
Free energy at 298.15 K (Hartree): -403.223425
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -1952.2432499
Atomization energy at 298.15 K (kcal/mol): -1964.6679281
Atomization enthalpy at 298.15 K (kcal/mol): -1975.929832123
Atomization free energy at 298.15 K (kcal/mol): -1817.00251022