Molecule SMILES: C1CC23OC4CC12NC34
Rotational constants A, B, C (GHz): 2.87909, 2.08282, 1.84969
Dipole moment mu (Debye): 1.3957
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 841.6817
Zero-point vibrational energy (Hartree): 0.150244
Internal energy at 0 K (Hartree): -401.853919
Internal energy at 298.15 K (Hartree): -401.847727
Enthalpy at 298.15 K (Hartree): -401.846782
Free energy at 298.15 K (Hartree): -401.884002
Heat capacity at 298.15 K (cal/mol K): 27.022
Atomization energy at 0 K (kcal/mol): -1741.7252755621
Atomization energy at 298.15 K (kcal/mol): -1753.8380817891
Atomization enthalpy at 298.15 K (kcal/mol): -1763.913366293
Atomization free energy at 298.15 K (kcal/mol): -1617.725104599