Molecule SMILES: CN1CCCC1C#N
Rotational constants A, B, C (GHz): 3.07927, 1.75001, 1.44555
Dipole moment mu (Debye): 4.6555
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 941.3934
Zero-point vibrational energy (Hartree): 0.155484
Internal energy at 0 K (Hartree): -343.99465
Internal energy at 298.15 K (Hartree): -343.986623
Enthalpy at 298.15 K (Hartree): -343.985679
Free energy at 298.15 K (Hartree): -344.028112
Heat capacity at 298.15 K (cal/mol K): 29.12
Atomization energy at 0 K (kcal/mol): -1721.612357094
Atomization energy at 298.15 K (kcal/mol): -1732.5730567971
Atomization enthalpy at 298.15 K (kcal/mol): -1742.649596319
Atomization free energy at 298.15 K (kcal/mol): -1602.122093314