Molecule SMILES: CNC(=O)CC1CC1C
Rotational constants A, B, C (GHz): 3.41072, 0.8299, 0.70928
Dipole moment mu (Debye): 3.7658
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1657.5235
Zero-point vibrational energy (Hartree): 0.19317
Internal energy at 0 K (Hartree): -404.374651
Internal energy at 298.15 K (Hartree): -404.364063
Enthalpy at 298.15 K (Hartree): -404.363119
Free energy at 298.15 K (Hartree): -404.411346
Heat capacity at 298.15 K (cal/mol K): 37.663
Atomization energy at 0 K (kcal/mol): -2067.804052322
Atomization energy at 298.15 K (kcal/mol): -2080.712539961
Atomization enthalpy at 298.15 K (kcal/mol): -2093.160435994
Atomization free energy at 298.15 K (kcal/mol): -1921.211047323