Molecule SMILES: O=C1CCC2CC12C#N
Rotational constants A, B, C (GHz): 2.59577, 1.61953, 1.16541
Dipole moment mu (Debye): 6.1325
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1048.1121
Zero-point vibrational energy (Hartree): 0.125576
Internal energy at 0 K (Hartree): -400.78671
Internal energy at 298.15 K (Hartree): -400.779092
Enthalpy at 298.15 K (Hartree): -400.778148
Free energy at 298.15 K (Hartree): -400.818919
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -1699.8936430951
Atomization energy at 298.15 K (kcal/mol): -1709.334516
Atomization enthalpy at 298.15 K (kcal/mol): -1718.224436003
Atomization free energy at 298.15 K (kcal/mol): -1590.598518038