Molecule SMILES: COC1CCN(C)C1=O
Rotational constants A, B, C (GHz): 2.52446, 1.41214, 1.05103
Dipole moment mu (Debye): 2.7152
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1213.1246
Zero-point vibrational energy (Hartree): 0.171213
Internal energy at 0 K (Hartree): -440.32194
Internal energy at 298.15 K (Hartree): -440.312463
Enthalpy at 298.15 K (Hartree): -440.311519
Free energy at 298.15 K (Hartree): -440.356498
Heat capacity at 298.15 K (cal/mol K): 33.783
Atomization energy at 0 K (kcal/mol): -1898.394192574
Atomization energy at 298.15 K (kcal/mol): -1910.222109715
Atomization enthalpy at 298.15 K (kcal/mol): -1921.484013738
Atomization free energy at 298.15 K (kcal/mol): -1763.5751389421