Molecule SMILES: CN1CC2OCC12CO
Rotational constants A, B, C (GHz): 2.20025, 1.6778, 1.14953
Dipole moment mu (Debye): 2.5654
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1121.6008
Zero-point vibrational energy (Hartree): 0.169939
Internal energy at 0 K (Hartree): -440.218201
Internal energy at 298.15 K (Hartree): -440.209124
Enthalpy at 298.15 K (Hartree): -440.20818
Free energy at 298.15 K (Hartree): -440.252115
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1833.2970364231
Atomization energy at 298.15 K (kcal/mol): -1845.375957164
Atomization enthalpy at 298.15 K (kcal/mol): -1856.637861187
Atomization free energy at 298.15 K (kcal/mol): -1698.073866995