Molecule SMILES: COC1(C)C(C)NC1=O
Rotational constants A, B, C (GHz): 1.91599, 1.63027, 1.26413
Dipole moment mu (Debye): 2.6847
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1140.8458
Zero-point vibrational energy (Hartree): 0.168472
Internal energy at 0 K (Hartree): -440.304038
Internal energy at 298.15 K (Hartree): -440.293865
Enthalpy at 298.15 K (Hartree): -440.292921
Free energy at 298.15 K (Hartree): -440.338879
Heat capacity at 298.15 K (cal/mol K): 36.718
Atomization energy at 0 K (kcal/mol): -1887.1605264561
Atomization energy at 298.15 K (kcal/mol): -1898.5516973331
Atomization enthalpy at 298.15 K (kcal/mol): -1909.813601356
Atomization free energy at 298.15 K (kcal/mol): -1752.5190578711