Molecule SMILES: NC(=O)C1CC2CCC12
Rotational constants A, B, C (GHz): 3.06652, 1.28535, 1.08343
Dipole moment mu (Debye): 3.3739
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1174.9576
Zero-point vibrational energy (Hartree): 0.171796
Internal energy at 0 K (Hartree): -403.156948
Internal energy at 298.15 K (Hartree): -403.14816
Enthalpy at 298.15 K (Hartree): -403.147216
Free energy at 298.15 K (Hartree): -403.191287
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1931.536080409
Atomization energy at 298.15 K (kcal/mol): -1943.79697876
Atomization enthalpy at 298.15 K (kcal/mol): -1955.058882783
Atomization free energy at 298.15 K (kcal/mol): -1796.835625978