Molecule SMILES: C1NC23CCN=C2OC13
Rotational constants A, B, C (GHz): 3.34465, 1.7302, 1.34083
Dipole moment mu (Debye): 4.5112
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 956.9953
Zero-point vibrational energy (Hartree): 0.138597
Internal energy at 0 K (Hartree): -417.950485
Internal energy at 298.15 K (Hartree): -417.943642
Enthalpy at 298.15 K (Hartree): -417.942697
Free energy at 298.15 K (Hartree): -417.9816
Heat capacity at 298.15 K (cal/mol K): 27.384
Atomization energy at 0 K (kcal/mol): -1653.717138312
Atomization energy at 298.15 K (kcal/mol): -1664.532255927
Atomization enthalpy at 298.15 K (kcal/mol): -1674.014544426
Atomization free energy at 298.15 K (kcal/mol): -1536.741930604