Molecule SMILES: CC1(CCCC1)CC#N
Rotational constants A, B, C (GHz): 2.61338, 1.19733, 1.05752
Dipole moment mu (Debye): 4.0304
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.3105
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 1260.3149
Zero-point vibrational energy (Hartree): 0.195305
Internal energy at 0 K (Hartree): -367.255612
Internal energy at 298.15 K (Hartree): -367.246307
Enthalpy at 298.15 K (Hartree): -367.245363
Free energy at 298.15 K (Hartree): -367.289729
Heat capacity at 298.15 K (cal/mol K): 35.282
Atomization energy at 0 K (kcal/mol): -2129.781861234
Atomization energy at 298.15 K (kcal/mol): -2143.4960704291
Atomization enthalpy at 298.15 K (kcal/mol): -2155.943966462
Atomization free energy at 298.15 K (kcal/mol): -1981.8271617051