Molecule SMILES: C1CC(C1)OCC(=O)N
Rotational constants A, B, C (GHz): 3.70554, 0.86099, 0.81464
Dipole moment mu (Debye): 3.2054
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1476.5355
Zero-point vibrational energy (Hartree): 0.170441
Internal energy at 0 K (Hartree): -440.300656
Internal energy at 298.15 K (Hartree): -440.291118
Enthalpy at 298.15 K (Hartree): -440.290174
Free energy at 298.15 K (Hartree): -440.336657
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -1885.038291018
Atomization energy at 298.15 K (kcal/mol): -1896.82793011
Atomization enthalpy at 298.15 K (kcal/mol): -1908.089834133
Atomization free energy at 298.15 K (kcal/mol): -1751.124732873