Molecule SMILES: C1CC23OC4(CNC24)C13
Rotational constants A, B, C (GHz): 2.301, 1.88838, 1.10448
Dipole moment mu (Debye): 3.3599
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1083.6893
Zero-point vibrational energy (Hartree): 0.149164
Internal energy at 0 K (Hartree): -401.943052
Internal energy at 298.15 K (Hartree): -401.935394
Enthalpy at 298.15 K (Hartree): -401.93445
Free energy at 298.15 K (Hartree): -401.975555
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1797.6570352591
Atomization energy at 298.15 K (kcal/mol): -1808.849913292
Atomization enthalpy at 298.15 K (kcal/mol): -1818.9258253051
Atomization free energy at 298.15 K (kcal/mol): -1675.175436076