Molecule SMILES: OC12C3NC3C3C1OC23
Rotational constants A, B, C (GHz): 3.02763, 2.01506, 1.50605
Dipole moment mu (Debye): 2.4653
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 864.9666
Zero-point vibrational energy (Hartree): 0.125773
Internal energy at 0 K (Hartree): -437.779634
Internal energy at 298.15 K (Hartree): -437.773394
Enthalpy at 298.15 K (Hartree): -437.77245
Free energy at 298.15 K (Hartree): -437.809817
Heat capacity at 298.15 K (cal/mol K): 26.787
Atomization energy at 0 K (kcal/mol): -1558.777536648
Atomization energy at 298.15 K (kcal/mol): -1569.0824894461
Atomization enthalpy at 298.15 K (kcal/mol): -1577.972409449
Atomization free energy at 298.15 K (kcal/mol): -1447.955054685