Molecule SMILES: NC(=O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.86315, 1.75066, 1.38739
Dipole moment mu (Debye): 3.3484
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 914.0193
Zero-point vibrational energy (Hartree): 0.143184
Internal energy at 0 K (Hartree): -363.873877
Internal energy at 298.15 K (Hartree): -363.866266
Enthalpy at 298.15 K (Hartree): -363.865322
Free energy at 298.15 K (Hartree): -363.905763
Heat capacity at 298.15 K (cal/mol K): 29.066
Atomization energy at 0 K (kcal/mol): -1658.097151132
Atomization energy at 298.15 K (kcal/mol): -1668.430341835
Atomization enthalpy at 298.15 K (kcal/mol): -1677.913885352
Atomization free energy at 298.15 K (kcal/mol): -1544.355497301