Molecule SMILES: C1C2CC3COC3CN12
Rotational constants A, B, C (GHz): 2.66544, 1.76489, 1.50786
Dipole moment mu (Debye): 2.2277
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 970.9825
Zero-point vibrational energy (Hartree): 0.174306
Internal energy at 0 K (Hartree): -403.107072
Internal energy at 298.15 K (Hartree): -403.099915
Enthalpy at 298.15 K (Hartree): -403.098971
Free energy at 298.15 K (Hartree): -403.138366
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1900.2384415251
Atomization energy at 298.15 K (kcal/mol): -1913.5228070551
Atomization enthalpy at 298.15 K (kcal/mol): -1924.784711078
Atomization free energy at 298.15 K (kcal/mol): -1763.6272221891