Molecule SMILES: OC1C23CCOC12CN3
Rotational constants A, B, C (GHz): 2.32074, 1.97246, 1.61277
Dipole moment mu (Debye): 0.8994
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 924.042
Zero-point vibrational energy (Hartree): 0.1492
Internal energy at 0 K (Hartree): -439.012038
Internal energy at 298.15 K (Hartree): -439.004628
Enthalpy at 298.15 K (Hartree): -439.003684
Free energy at 298.15 K (Hartree): -439.043501
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1704.2705183701
Atomization energy at 298.15 K (kcal/mol): -1715.618391126
Atomization enthalpy at 298.15 K (kcal/mol): -1725.694303139
Atomization free energy at 298.15 K (kcal/mol): -1580.8802861551