Molecule SMILES: NC(=O)CC1C2CCC12
Rotational constants A, B, C (GHz): 3.69043, 0.97595, 0.91867
Dipole moment mu (Debye): 4.0535
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1336.3179
Zero-point vibrational energy (Hartree): 0.171525
Internal energy at 0 K (Hartree): -403.153607
Internal energy at 298.15 K (Hartree): -403.144651
Enthalpy at 298.15 K (Hartree): -403.143707
Free energy at 298.15 K (Hartree): -403.188365
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -1929.43957284
Atomization energy at 298.15 K (kcal/mol): -1941.595049679
Atomization enthalpy at 298.15 K (kcal/mol): -1952.856953702
Atomization free energy at 298.15 K (kcal/mol): -1795.00204468