Molecule SMILES: OC1CC2CN3C2CC13
Rotational constants A, B, C (GHz): 2.63599, 1.87506, 1.68398
Dipole moment mu (Debye): 2.8598
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 921.7772
Zero-point vibrational energy (Hartree): 0.174529
Internal energy at 0 K (Hartree): -403.103451
Internal energy at 298.15 K (Hartree): -403.096574
Enthalpy at 298.15 K (Hartree): -403.095629
Free energy at 298.15 K (Hartree): -403.134151
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1897.9662314361
Atomization energy at 298.15 K (kcal/mol): -1911.4262994861
Atomization enthalpy at 298.15 K (kcal/mol): -1922.687576
Atomization free energy at 298.15 K (kcal/mol): -1760.9822717541