Molecule SMILES: OC1C2NC2C11CCO1
Rotational constants A, B, C (GHz): 2.87175, 1.50885, 1.29677
Dipole moment mu (Debye): 2.3346
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1032.2536
Zero-point vibrational energy (Hartree): 0.148255
Internal energy at 0 K (Hartree): -439.013821
Internal energy at 298.15 K (Hartree): -439.006039
Enthalpy at 298.15 K (Hartree): -439.005095
Free energy at 298.15 K (Hartree): -439.046313
Heat capacity at 298.15 K (cal/mol K): 30.219
Atomization energy at 0 K (kcal/mol): -1705.3893669171
Atomization energy at 298.15 K (kcal/mol): -1716.503806325
Atomization enthalpy at 298.15 K (kcal/mol): -1726.579718338
Atomization free energy at 298.15 K (kcal/mol): -1582.644841463