Molecule SMILES: CN1CC23OC4C2CC134
Rotational constants A, B, C (GHz): 3.23376, 1.74143, 1.47269
Dipole moment mu (Debye): 2.5086
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 945.3411
Zero-point vibrational energy (Hartree): 0.146753
Internal energy at 0 K (Hartree): -401.763783
Internal energy at 298.15 K (Hartree): -401.756564
Enthalpy at 298.15 K (Hartree): -401.75562
Free energy at 298.15 K (Hartree): -401.795035
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1685.164124338
Atomization energy at 298.15 K (kcal/mol): -1696.6324788221
Atomization enthalpy at 298.15 K (kcal/mol): -1706.708390835
Atomization free energy at 298.15 K (kcal/mol): -1561.897511396