Molecule SMILES: O=CC1OCCN2CC12
Rotational constants A, B, C (GHz): 2.93738, 1.45631, 1.14311
Dipole moment mu (Debye): 2.4649
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1084.4763
Zero-point vibrational energy (Hartree): 0.148213
Internal energy at 0 K (Hartree): -439.053632
Internal energy at 298.15 K (Hartree): -439.045785
Enthalpy at 298.15 K (Hartree): -439.04484
Free energy at 298.15 K (Hartree): -439.086403
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1730.3711277161
Atomization energy at 298.15 K (kcal/mol): -1741.444779039
Atomization enthalpy at 298.15 K (kcal/mol): -1751.520063543
Atomization free energy at 298.15 K (kcal/mol): -1607.8016772731