Molecule SMILES: CN=COc1cnco1
Rotational constants A, B, C (GHz): 6.50094, 0.78922, 0.72906
Dipole moment mu (Debye): 2.5716
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1512.6032
Zero-point vibrational energy (Hartree): 0.112193
Internal energy at 0 K (Hartree): -453.957821
Internal energy at 298.15 K (Hartree): -453.949582
Enthalpy at 298.15 K (Hartree): -453.948638
Free energy at 298.15 K (Hartree): -453.992116
Heat capacity at 298.15 K (cal/mol K): 28.638
Atomization energy at 0 K (kcal/mol): -1521.9873114871
Atomization energy at 298.15 K (kcal/mol): -1530.148693541
Atomization enthalpy at 298.15 K (kcal/mol): -1538.445617539
Atomization free energy at 298.15 K (kcal/mol): -1420.122520499