Molecule SMILES: CCCC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.08259, 1.18838, 0.89177
Dipole moment mu (Debye): 4.011
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2992
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1425.725
Zero-point vibrational energy (Hartree): 0.194051
Internal energy at 0 K (Hartree): -367.230362
Internal energy at 298.15 K (Hartree): -367.220511
Enthalpy at 298.15 K (Hartree): -367.219567
Free energy at 298.15 K (Hartree): -367.26545
Heat capacity at 298.15 K (cal/mol K): 36.225
Atomization energy at 0 K (kcal/mol): -2113.9372589841
Atomization energy at 298.15 K (kcal/mol): -2127.3088482651
Atomization enthalpy at 298.15 K (kcal/mol): -2139.756744298
Atomization free energy at 298.15 K (kcal/mol): -1966.5918706941