Molecule SMILES: COC12CN3C(C13)C2O
Rotational constants A, B, C (GHz): 2.6043, 1.69163, 1.33087
Dipole moment mu (Debye): 0.8086
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1007.1394
Zero-point vibrational energy (Hartree): 0.146903
Internal energy at 0 K (Hartree): -438.998228
Internal energy at 298.15 K (Hartree): -438.989985
Enthalpy at 298.15 K (Hartree): -438.98904
Free energy at 298.15 K (Hartree): -439.031068
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1695.60461908
Atomization energy at 298.15 K (kcal/mol): -1706.429776839
Atomization enthalpy at 298.15 K (kcal/mol): -1716.505061343
Atomization free energy at 298.15 K (kcal/mol): -1573.0784667581