Molecule SMILES: C1CC23NC4CC12OC34
Rotational constants A, B, C (GHz): 2.91856, 2.07063, 1.82527
Dipole moment mu (Debye): 1.0405
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 845.0334
Zero-point vibrational energy (Hartree): 0.15023
Internal energy at 0 K (Hartree): -401.850993
Internal energy at 298.15 K (Hartree): -401.844777
Enthalpy at 298.15 K (Hartree): -401.843833
Free energy at 298.15 K (Hartree): -401.881102
Heat capacity at 298.15 K (cal/mol K): 27.063
Atomization energy at 0 K (kcal/mol): -1739.8891842281
Atomization energy at 298.15 K (kcal/mol): -1751.9869302391
Atomization enthalpy at 298.15 K (kcal/mol): -1762.062842252
Atomization free energy at 298.15 K (kcal/mol): -1615.905328499