Molecule SMILES: O=C1CCC11CN=CO1
Rotational constants A, B, C (GHz): 3.12958, 1.40717, 1.26646
Dipole moment mu (Debye): 2.9239
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1027.7489
Zero-point vibrational energy (Hartree): 0.124556
Internal energy at 0 K (Hartree): -437.903231
Internal energy at 298.15 K (Hartree): -437.8956
Enthalpy at 298.15 K (Hartree): -437.894656
Free energy at 298.15 K (Hartree): -437.936159
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1636.3357665211
Atomization energy at 298.15 K (kcal/mol): -1645.7678543001
Atomization enthalpy at 298.15 K (kcal/mol): -1654.657774303
Atomization free energy at 298.15 K (kcal/mol): -1527.2357967631