Molecule SMILES: OC1CN2C3CCC3C12
Rotational constants A, B, C (GHz): 2.74127, 1.6724, 1.44356
Dipole moment mu (Debye): 1.3685
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 995.4654
Zero-point vibrational energy (Hartree): 0.173014
Internal energy at 0 K (Hartree): -403.069222
Internal energy at 298.15 K (Hartree): -403.061767
Enthalpy at 298.15 K (Hartree): -403.060823
Free energy at 298.15 K (Hartree): -403.100843
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1876.487225875
Atomization energy at 298.15 K (kcal/mol): -1889.584593723
Atomization enthalpy at 298.15 K (kcal/mol): -1900.846497746
Atomization free energy at 298.15 K (kcal/mol): -1740.081201982