Molecule SMILES: CNC(=O)C(C)C1CC1
Rotational constants A, B, C (GHz): 2.58281, 1.02783, 0.86635
Dipole moment mu (Debye): 3.2281
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1465.9723
Zero-point vibrational energy (Hartree): 0.192995
Internal energy at 0 K (Hartree): -404.374696
Internal energy at 298.15 K (Hartree): -404.364064
Enthalpy at 298.15 K (Hartree): -404.363119
Free energy at 298.15 K (Hartree): -404.411481
Heat capacity at 298.15 K (cal/mol K): 37.831
Atomization energy at 0 K (kcal/mol): -2067.832290227
Atomization energy at 298.15 K (kcal/mol): -2080.71316747
Atomization enthalpy at 298.15 K (kcal/mol): -2093.160435994
Atomization free energy at 298.15 K (kcal/mol): -1921.295761038