Molecule SMILES: O=C1OC2CCN3C2C13
Rotational constants A, B, C (GHz): 3.099, 1.79347, 1.57254
Dipole moment mu (Debye): 3.9065
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 880.6068
Zero-point vibrational energy (Hartree): 0.127702
Internal energy at 0 K (Hartree): -437.907838
Internal energy at 298.15 K (Hartree): -437.901603
Enthalpy at 298.15 K (Hartree): -437.900658
Free energy at 298.15 K (Hartree): -437.938442
Heat capacity at 298.15 K (cal/mol K): 25.316
Atomization energy at 0 K (kcal/mol): -1639.2267004841
Atomization energy at 298.15 K (kcal/mol): -1649.534790827
Atomization enthalpy at 298.15 K (kcal/mol): -1658.424083321
Atomization free energy at 298.15 K (kcal/mol): -1528.6683998101