Molecule SMILES: CN1CCC12COC2
Rotational constants A, B, C (GHz): 3.37475, 1.81364, 1.48067
Dipole moment mu (Debye): 1.8993
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 925.1568
Zero-point vibrational energy (Hartree): 0.165453
Internal energy at 0 K (Hartree): -365.012173
Internal energy at 298.15 K (Hartree): -365.00429
Enthalpy at 298.15 K (Hartree): -365.003346
Free energy at 298.15 K (Hartree): -365.044536
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1744.536515882
Atomization energy at 298.15 K (kcal/mol): -1756.4761296251
Atomization enthalpy at 298.15 K (kcal/mol): -1767.145665152
Atomization free energy at 298.15 K (kcal/mol): -1617.723222072