Molecule SMILES: OC12CNC1COC2=N
Rotational constants A, B, C (GHz): 2.2709, 1.9388, 1.42753
Dipole moment mu (Debye): 2.2085
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 959.4918
Zero-point vibrational energy (Hartree): 0.137923
Internal energy at 0 K (Hartree): -455.134612
Internal energy at 298.15 K (Hartree): -455.126985
Enthalpy at 298.15 K (Hartree): -455.126041
Free energy at 298.15 K (Hartree): -455.16669
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1632.5826351921
Atomization energy at 298.15 K (kcal/mol): -1642.905158242
Atomization enthalpy at 298.15 K (kcal/mol): -1652.38807425
Atomization free energy at 298.15 K (kcal/mol): -1515.9556949791