Molecule SMILES: C1C2N1C13CC21OCC3
Rotational constants A, B, C (GHz): 3.39466, 1.66702, 1.63033
Dipole moment mu (Debye): 0.6435
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 910.3929
Zero-point vibrational energy (Hartree): 0.148987
Internal energy at 0 K (Hartree): -401.840163
Internal energy at 298.15 K (Hartree): -401.833362
Enthalpy at 298.15 K (Hartree): -401.832417
Free energy at 298.15 K (Hartree): -401.870969
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1733.0932617581
Atomization energy at 298.15 K (kcal/mol): -1744.8239150041
Atomization enthalpy at 298.15 K (kcal/mol): -1754.899199508
Atomization free energy at 298.15 K (kcal/mol): -1609.546779802