Molecule SMILES: C1CC23NC2COC3=N1
Rotational constants A, B, C (GHz): 3.1636, 1.8103, 1.31648
Dipole moment mu (Debye): 2.6704
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 958.431
Zero-point vibrational energy (Hartree): 0.139853
Internal energy at 0 K (Hartree): -417.99981
Internal energy at 298.15 K (Hartree): -417.993106
Enthalpy at 298.15 K (Hartree): -417.992162
Free energy at 298.15 K (Hartree): -418.030832
Heat capacity at 298.15 K (cal/mol K): 26.783
Atomization energy at 0 K (kcal/mol): -1684.6690197371
Atomization energy at 298.15 K (kcal/mol): -1695.5713611031
Atomization enthalpy at 298.15 K (kcal/mol): -1705.054277111
Atomization free energy at 298.15 K (kcal/mol): -1567.635453692