Molecule SMILES: CC1(C)C(O)CNC1=O
Rotational constants A, B, C (GHz): 2.23178, 1.64738, 1.20903
Dipole moment mu (Debye): 4.171
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1099.0796
Zero-point vibrational energy (Hartree): 0.170491
Internal energy at 0 K (Hartree): -440.336672
Internal energy at 298.15 K (Hartree): -440.327108
Enthalpy at 298.15 K (Hartree): -440.326164
Free energy at 298.15 K (Hartree): -440.370428
Heat capacity at 298.15 K (cal/mol K): 35.982
Atomization energy at 0 K (kcal/mol): -1907.6386551621
Atomization energy at 298.15 K (kcal/mol): -1919.41197902
Atomization enthalpy at 298.15 K (kcal/mol): -1930.6738830431
Atomization free energy at 298.15 K (kcal/mol): -1772.316339312