Molecule SMILES: C1C2N1C13CC21COC3
Rotational constants A, B, C (GHz): 3.74302, 1.59265, 1.51576
Dipole moment mu (Debye): 1.8242
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 927.4872
Zero-point vibrational energy (Hartree): 0.149746
Internal energy at 0 K (Hartree): -401.846575
Internal energy at 298.15 K (Hartree): -401.839922
Enthalpy at 298.15 K (Hartree): -401.838978
Free energy at 298.15 K (Hartree): -401.877133
Heat capacity at 298.15 K (cal/mol K): 27.939
Atomization energy at 0 K (kcal/mol): -1737.116849466
Atomization energy at 298.15 K (kcal/mol): -1748.9403740441
Atomization enthalpy at 298.15 K (kcal/mol): -1759.016286057
Atomization free energy at 298.15 K (kcal/mol): -1613.4147452781