Molecule SMILES: CN1CC23COC2C1C3
Rotational constants A, B, C (GHz): 3.56769, 1.4453, 1.36651
Dipole moment mu (Debye): 2.3958
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1031.971
Zero-point vibrational energy (Hartree): 0.172197
Internal energy at 0 K (Hartree): -403.015867
Internal energy at 298.15 K (Hartree): -403.00852
Enthalpy at 298.15 K (Hartree): -403.007576
Free energy at 298.15 K (Hartree): -403.047148
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1843.00648318
Atomization energy at 298.15 K (kcal/mol): -1856.171622
Atomization enthalpy at 298.15 K (kcal/mol): -1867.433526023
Atomization free energy at 298.15 K (kcal/mol): -1706.387106227