Molecule SMILES: OC1C(CC11CN1)C=O
Rotational constants A, B, C (GHz): 3.12334, 1.15112, 0.97709
Dipole moment mu (Debye): 1.4766
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1226.2383
Zero-point vibrational energy (Hartree): 0.146355
Internal energy at 0 K (Hartree): -439.048824
Internal energy at 298.15 K (Hartree): -439.039933
Enthalpy at 298.15 K (Hartree): -439.038989
Free energy at 298.15 K (Hartree): -439.083075
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1727.3540644441
Atomization energy at 298.15 K (kcal/mol): -1737.772596371
Atomization enthalpy at 298.15 K (kcal/mol): -1747.848508384
Atomization free energy at 298.15 K (kcal/mol): -1605.7133273211