Molecule SMILES: CC12C3COC1=NCC23
Rotational constants A, B, C (GHz): 2.21877, 2.19416, 1.66299
Dipole moment mu (Debye): 3.3478
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 915.8951
Zero-point vibrational energy (Hartree): 0.149165
Internal energy at 0 K (Hartree): -401.894724
Internal energy at 298.15 K (Hartree): -401.887558
Enthalpy at 298.15 K (Hartree): -401.886614
Free energy at 298.15 K (Hartree): -401.9259
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1767.3307803071
Atomization energy at 298.15 K (kcal/mol): -1778.832392768
Atomization enthalpy at 298.15 K (kcal/mol): -1788.908304781
Atomization free energy at 298.15 K (kcal/mol): -1644.016476681