Molecule SMILES: C1C2CN=COCOC12
Rotational constants A, B, C (GHz): 2.62463, 1.7784, 1.18054
Dipole moment mu (Debye): 1.7804
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1034.1626
Zero-point vibrational energy (Hartree): 0.149573
Internal energy at 0 K (Hartree): -439.060107
Internal energy at 298.15 K (Hartree): -439.052658
Enthalpy at 298.15 K (Hartree): -439.051713
Free energy at 298.15 K (Hartree): -439.09187
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1734.4342484911
Atomization energy at 298.15 K (kcal/mol): -1745.757648396
Atomization enthalpy at 298.15 K (kcal/mol): -1755.8329329
Atomization free energy at 298.15 K (kcal/mol): -1611.232268976