Molecule SMILES: O=C1OC2CN3CC2C13
Rotational constants A, B, C (GHz): 3.53937, 1.71866, 1.54859
Dipole moment mu (Debye): 4.5699
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 875.9941
Zero-point vibrational energy (Hartree): 0.128437
Internal energy at 0 K (Hartree): -437.881973
Internal energy at 298.15 K (Hartree): -437.876133
Enthalpy at 298.15 K (Hartree): -437.875189
Free energy at 298.15 K (Hartree): -437.912089
Heat capacity at 298.15 K (cal/mol K): 24.487
Atomization energy at 0 K (kcal/mol): -1622.9961801991
Atomization energy at 298.15 K (kcal/mol): -1633.552136597
Atomization enthalpy at 298.15 K (kcal/mol): -1642.4420566
Atomization free energy at 298.15 K (kcal/mol): -1512.131655133