Molecule SMILES: O=CCOC1CN2CC12
Rotational constants A, B, C (GHz): 5.46823, 0.73328, 0.70698
Dipole moment mu (Debye): 1.3515
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1575.2566
Zero-point vibrational energy (Hartree): 0.145755
Internal energy at 0 K (Hartree): -439.025216
Internal energy at 298.15 K (Hartree): -439.016432
Enthalpy at 298.15 K (Hartree): -439.015488
Free energy at 298.15 K (Hartree): -439.060389
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1712.5398319721
Atomization energy at 298.15 K (kcal/mol): -1723.025507362
Atomization enthalpy at 298.15 K (kcal/mol): -1733.101419375
Atomization free energy at 298.15 K (kcal/mol): -1591.477658147