Molecule SMILES: COC1CNC(C)C1=O
Rotational constants A, B, C (GHz): 2.74791, 1.27778, 0.99252
Dipole moment mu (Debye): 2.1901
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1256.3619
Zero-point vibrational energy (Hartree): 0.170346
Internal energy at 0 K (Hartree): -440.28914
Internal energy at 298.15 K (Hartree): -440.279633
Enthalpy at 298.15 K (Hartree): -440.278689
Free energy at 298.15 K (Hartree): -440.323988
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -1877.811897374
Atomization energy at 298.15 K (kcal/mol): -1889.6209892451
Atomization enthalpy at 298.15 K (kcal/mol): -1900.882893268
Atomization free energy at 298.15 K (kcal/mol): -1743.174821352