Molecule SMILES: COC1CN2CC12CO
Rotational constants A, B, C (GHz): 2.19284, 1.3977, 1.00472
Dipole moment mu (Debye): 1.7876
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1251.9782
Zero-point vibrational energy (Hartree): 0.169756
Internal energy at 0 K (Hartree): -440.217765
Internal energy at 298.15 K (Hartree): -440.208276
Enthalpy at 298.15 K (Hartree): -440.207332
Free energy at 298.15 K (Hartree): -440.252753
Heat capacity at 298.15 K (cal/mol K): 34.352
Atomization energy at 0 K (kcal/mol): -1833.023442499
Atomization energy at 298.15 K (kcal/mol): -1844.843829532
Atomization enthalpy at 298.15 K (kcal/mol): -1856.105733555
Atomization free energy at 298.15 K (kcal/mol): -1698.474217737