Molecule SMILES: NC(=O)CC12CC1CC2
Rotational constants A, B, C (GHz): 3.72688, 0.97207, 0.94432
Dipole moment mu (Debye): 3.5958
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1326.6913
Zero-point vibrational energy (Hartree): 0.170947
Internal energy at 0 K (Hartree): -403.158963
Internal energy at 298.15 K (Hartree): -403.149813
Enthalpy at 298.15 K (Hartree): -403.148869
Free energy at 298.15 K (Hartree): -403.193789
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -1932.8005110441
Atomization energy at 298.15 K (kcal/mol): -1944.834251137
Atomization enthalpy at 298.15 K (kcal/mol): -1956.09615516
Atomization free energy at 298.15 K (kcal/mol): -1798.405653496