Molecule SMILES: COC1CNCC1=O
Rotational constants A, B, C (GHz): 3.45304, 1.74979, 1.23504
Dipole moment mu (Debye): 2.169
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 975.9051
Zero-point vibrational energy (Hartree): 0.142404
Internal energy at 0 K (Hartree): -400.997031
Internal energy at 298.15 K (Hartree): -400.989026
Enthalpy at 298.15 K (Hartree): -400.988082
Free energy at 298.15 K (Hartree): -401.029837
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1598.701541755
Atomization energy at 298.15 K (kcal/mol): -1608.786866403
Atomization enthalpy at 298.15 K (kcal/mol): -1618.27040992
Atomization free energy at 298.15 K (kcal/mol): -1485.281172532