Molecule SMILES: O=C1OCC11CN2CC12
Rotational constants A, B, C (GHz): 3.21192, 1.47819, 1.2267
Dipole moment mu (Debye): 2.5853
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1013.3027
Zero-point vibrational energy (Hartree): 0.125379
Internal energy at 0 K (Hartree): -437.853911
Internal energy at 298.15 K (Hartree): -437.846712
Enthalpy at 298.15 K (Hartree): -437.845768
Free energy at 298.15 K (Hartree): -437.88585
Heat capacity at 298.15 K (cal/mol K): 27.364
Atomization energy at 0 K (kcal/mol): -1605.3870226411
Atomization energy at 298.15 K (kcal/mol): -1615.090194308
Atomization enthalpy at 298.15 K (kcal/mol): -1623.980114311
Atomization free energy at 298.15 K (kcal/mol): -1495.6664464821