Molecule SMILES: OC(C#N)C12CCC1O2
Rotational constants A, B, C (GHz): 2.7309, 1.31363, 1.09657
Dipole moment mu (Debye): 2.3526
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1123.5665
Zero-point vibrational energy (Hartree): 0.123065
Internal energy at 0 K (Hartree): -437.84728
Internal energy at 298.15 K (Hartree): -437.838804
Enthalpy at 298.15 K (Hartree): -437.83786
Free energy at 298.15 K (Hartree): -437.88088
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1601.2260104621
Atomization energy at 298.15 K (kcal/mol): -1610.127853136
Atomization enthalpy at 298.15 K (kcal/mol): -1619.017773139
Atomization free energy at 298.15 K (kcal/mol): -1492.547726752