Molecule SMILES: O=C1CC2(CC#N)CC12
Rotational constants A, B, C (GHz): 4.44324, 0.94786, 0.87984
Dipole moment mu (Debye): 2.7003
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1284.1812
Zero-point vibrational energy (Hartree): 0.123895
Internal energy at 0 K (Hartree): -400.755045
Internal energy at 298.15 K (Hartree): -400.746968
Enthalpy at 298.15 K (Hartree): -400.746024
Free energy at 298.15 K (Hartree): -400.788433
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1680.0235706101
Atomization energy at 298.15 K (kcal/mol): -1689.1764168841
Atomization enthalpy at 298.15 K (kcal/mol): -1698.066336887
Atomization free energy at 298.15 K (kcal/mol): -1571.468278664