Molecule SMILES: O=C1CC2(CN12)C1CO1
Rotational constants A, B, C (GHz): 3.55796, 1.2305, 1.14383
Dipole moment mu (Debye): 4.2317
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1091.2605
Zero-point vibrational energy (Hartree): 0.123657
Internal energy at 0 K (Hartree): -437.837557
Internal energy at 298.15 K (Hartree): -437.82989
Enthalpy at 298.15 K (Hartree): -437.828946
Free energy at 298.15 K (Hartree): -437.870275
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1595.124740455
Atomization energy at 298.15 K (kcal/mol): -1604.53423791
Atomization enthalpy at 298.15 K (kcal/mol): -1613.424157913
Atomization free energy at 298.15 K (kcal/mol): -1485.8929938071