Molecule SMILES: O=C1OCC2CN3C2C13
Rotational constants A, B, C (GHz): 2.88925, 1.90744, 1.43737
Dipole moment mu (Debye): 4.7541
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 902.8252
Zero-point vibrational energy (Hartree): 0.127063
Internal energy at 0 K (Hartree): -437.872351
Internal energy at 298.15 K (Hartree): -437.865805
Enthalpy at 298.15 K (Hartree): -437.864861
Free energy at 298.15 K (Hartree): -437.903321
Heat capacity at 298.15 K (cal/mol K): 26.03
Atomization energy at 0 K (kcal/mol): -1616.9582886011
Atomization energy at 298.15 K (kcal/mol): -1627.071223645
Atomization enthalpy at 298.15 K (kcal/mol): -1635.961143648
Atomization free energy at 298.15 K (kcal/mol): -1506.6296562211