Molecule SMILES: CC1(C)OC1CNC=O
Rotational constants A, B, C (GHz): 4.16808, 0.71481, 0.70299
Dipole moment mu (Debye): 2.9652
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1681.9686
Zero-point vibrational energy (Hartree): 0.168583
Internal energy at 0 K (Hartree): -440.30257
Internal energy at 298.15 K (Hartree): -440.292312
Enthalpy at 298.15 K (Hartree): -440.291368
Free energy at 298.15 K (Hartree): -440.33913
Heat capacity at 298.15 K (cal/mol K): 36.294
Atomization energy at 0 K (kcal/mol): -1886.2393432441
Atomization energy at 298.15 K (kcal/mol): -1897.577175856
Atomization enthalpy at 298.15 K (kcal/mol): -1908.839079879
Atomization free energy at 298.15 K (kcal/mol): -1752.67656263