Molecule SMILES: CC1(O)CC11CN=CO1
Rotational constants A, B, C (GHz): 3.13492, 1.35124, 1.1678
Dipole moment mu (Debye): 2.9231
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1100.7512
Zero-point vibrational energy (Hartree): 0.146519
Internal energy at 0 K (Hartree): -439.077537
Internal energy at 298.15 K (Hartree): -439.068959
Enthalpy at 298.15 K (Hartree): -439.068014
Free energy at 298.15 K (Hartree): -439.110624
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1745.3717303611
Atomization energy at 298.15 K (kcal/mol): -1755.9866726051
Atomization enthalpy at 298.15 K (kcal/mol): -1766.061957109
Atomization free energy at 298.15 K (kcal/mol): -1623.000572762