Molecule SMILES: COC1(C)CN(C)C1=O
Rotational constants A, B, C (GHz): 2.62918, 1.24982, 1.11655
Dipole moment mu (Debye): 2.5526
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1227.0863
Zero-point vibrational energy (Hartree): 0.168742
Internal energy at 0 K (Hartree): -440.299269
Internal energy at 298.15 K (Hartree): -440.28903
Enthalpy at 298.15 K (Hartree): -440.288086
Free energy at 298.15 K (Hartree): -440.334418
Heat capacity at 298.15 K (cal/mol K): 36.047
Atomization energy at 0 K (kcal/mol): -1884.167936035
Atomization energy at 298.15 K (kcal/mol): -1895.5176913181
Atomization enthalpy at 298.15 K (kcal/mol): -1906.779595341
Atomization free energy at 298.15 K (kcal/mol): -1749.7197402221