Molecule SMILES: CCC1CC1CC#N
Rotational constants A, B, C (GHz): 5.90927, 0.89494, 0.84639
Dipole moment mu (Debye): 4.2759
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1380.348
Zero-point vibrational energy (Hartree): 0.165168
Internal energy at 0 K (Hartree): -327.936569
Internal energy at 298.15 K (Hartree): -327.927677
Enthalpy at 298.15 K (Hartree): -327.926733
Free energy at 298.15 K (Hartree): -327.970753
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1833.7701782091
Atomization energy at 298.15 K (kcal/mol): -1845.0772628801
Atomization enthalpy at 298.15 K (kcal/mol): -1855.746798407
Atomization free energy at 298.15 K (kcal/mol): -1708.3556019601