Molecule SMILES: C1C2N3C1C21OCCC31
Rotational constants A, B, C (GHz): 3.81904, 1.65666, 1.42321
Dipole moment mu (Debye): 1.085
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 942.7851
Zero-point vibrational energy (Hartree): 0.14951
Internal energy at 0 K (Hartree): -401.824637
Internal energy at 298.15 K (Hartree): -401.818089
Enthalpy at 298.15 K (Hartree): -401.817145
Free energy at 298.15 K (Hartree): -401.855419
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1723.350557024
Atomization energy at 298.15 K (kcal/mol): -1735.239970047
Atomization enthalpy at 298.15 K (kcal/mol): -1745.31588206
Atomization free energy at 298.15 K (kcal/mol): -1599.789014852