Molecule SMILES: O=C1OC2CC12N1CC1
Rotational constants A, B, C (GHz): 2.84555, 1.58388, 1.21641
Dipole moment mu (Debye): 2.956
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1023.9642
Zero-point vibrational energy (Hartree): 0.123995
Internal energy at 0 K (Hartree): -437.840397
Internal energy at 298.15 K (Hartree): -437.832826
Enthalpy at 298.15 K (Hartree): -437.831882
Free energy at 298.15 K (Hartree): -437.872942
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1596.9068660151
Atomization energy at 298.15 K (kcal/mol): -1606.3766043341
Atomization enthalpy at 298.15 K (kcal/mol): -1615.266524337
Atomization free energy at 298.15 K (kcal/mol): -1487.56656031