Molecule SMILES: C1OCC11C2C3NC3C12
Rotational constants A, B, C (GHz): 4.01767, 1.36945, 1.21139
Dipole moment mu (Debye): 3.6589
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1042.2915
Zero-point vibrational energy (Hartree): 0.148405
Internal energy at 0 K (Hartree): -401.825226
Internal energy at 298.15 K (Hartree): -401.818125
Enthalpy at 298.15 K (Hartree): -401.817181
Free energy at 298.15 K (Hartree): -401.856702
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1723.7201598251
Atomization energy at 298.15 K (kcal/mol): -1735.2625603711
Atomization enthalpy at 298.15 K (kcal/mol): -1745.338472384
Atomization free energy at 298.15 K (kcal/mol): -1600.594108899