Molecule SMILES: O=C1COC2CN(C2)C1
Rotational constants A, B, C (GHz): 2.74154, 1.69517, 1.29293
Dipole moment mu (Debye): 2.4151
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 997.7135
Zero-point vibrational energy (Hartree): 0.149048
Internal energy at 0 K (Hartree): -439.054399
Internal energy at 298.15 K (Hartree): -439.047001
Enthalpy at 298.15 K (Hartree): -439.046056
Free energy at 298.15 K (Hartree): -439.086399
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1730.8524271191
Atomization energy at 298.15 K (kcal/mol): -1742.207829983
Atomization enthalpy at 298.15 K (kcal/mol): -1752.283114487
Atomization free energy at 298.15 K (kcal/mol): -1607.799167237