Molecule SMILES: OC1C2CN3CC3C12
Rotational constants A, B, C (GHz): 3.391, 2.17868, 1.97416
Dipole moment mu (Debye): 2.3217
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 767.6154
Zero-point vibrational energy (Hartree): 0.144445
Internal energy at 0 K (Hartree): -363.810107
Internal energy at 298.15 K (Hartree): -363.80358
Enthalpy at 298.15 K (Hartree): -363.802636
Free energy at 298.15 K (Hartree): -363.84039
Heat capacity at 298.15 K (cal/mol K): 26.452
Atomization energy at 0 K (kcal/mol): -1618.0809022021
Atomization energy at 298.15 K (kcal/mol): -1629.094312661
Atomization enthalpy at 298.15 K (kcal/mol): -1638.577856178
Atomization free energy at 298.15 K (kcal/mol): -1503.333351444