Molecule SMILES: C1CC(C1)(CO)NC=O
Rotational constants A, B, C (GHz): 2.10745, 1.43214, 1.09103
Dipole moment mu (Debye): 3.1855
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1195.3341
Zero-point vibrational energy (Hartree): 0.170528
Internal energy at 0 K (Hartree): -440.295823
Internal energy at 298.15 K (Hartree): -440.286345
Enthalpy at 298.15 K (Hartree): -440.285401
Free energy at 298.15 K (Hartree): -440.330265
Heat capacity at 298.15 K (cal/mol K): 34.982
Atomization energy at 0 K (kcal/mol): -1882.0055400211
Atomization energy at 298.15 K (kcal/mol): -1893.832829653
Atomization enthalpy at 298.15 K (kcal/mol): -1905.094733676
Atomization free energy at 298.15 K (kcal/mol): -1747.113695345