Molecule SMILES: CNC(=O)C1CC1(C)C
Rotational constants A, B, C (GHz): 3.20565, 0.93283, 0.88443
Dipole moment mu (Debye): 3.2649
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1476.4363
Zero-point vibrational energy (Hartree): 0.192579
Internal energy at 0 K (Hartree): -404.384524
Internal energy at 298.15 K (Hartree): -404.373916
Enthalpy at 298.15 K (Hartree): -404.372972
Free energy at 298.15 K (Hartree): -404.420338
Heat capacity at 298.15 K (cal/mol K): 38.565
Atomization energy at 0 K (kcal/mol): -2073.999448679
Atomization energy at 298.15 K (kcal/mol): -2086.895386138
Atomization enthalpy at 298.15 K (kcal/mol): -2099.343282171
Atomization free energy at 298.15 K (kcal/mol): -1926.853608251