Molecule SMILES: COC(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.48501, 1.78747, 1.17425
Dipole moment mu (Debye): 2.6509
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1033.9033
Zero-point vibrational energy (Hartree): 0.14044
Internal energy at 0 K (Hartree): -400.960132
Internal energy at 298.15 K (Hartree): -400.951404
Enthalpy at 298.15 K (Hartree): -400.95046
Free energy at 298.15 K (Hartree): -400.994111
Heat capacity at 298.15 K (cal/mol K): 30.128
Atomization energy at 0 K (kcal/mol): -1575.547087164
Atomization energy at 298.15 K (kcal/mol): -1585.1787228051
Atomization enthalpy at 298.15 K (kcal/mol): -1594.662266322
Atomization free energy at 298.15 K (kcal/mol): -1462.862785998