Molecule SMILES: O=CC12OC1CN1CC21
Rotational constants A, B, C (GHz): 3.69906, 1.38469, 1.22253
Dipole moment mu (Debye): 2.181
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1019.0952
Zero-point vibrational energy (Hartree): 0.124204
Internal energy at 0 K (Hartree): -437.842986
Internal energy at 298.15 K (Hartree): -437.83574
Enthalpy at 298.15 K (Hartree): -437.834796
Free energy at 298.15 K (Hartree): -437.874844
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1598.5314868161
Atomization energy at 298.15 K (kcal/mol): -1608.20516556
Atomization enthalpy at 298.15 K (kcal/mol): -1617.095085563
Atomization free energy at 298.15 K (kcal/mol): -1488.760082428