Molecule SMILES: CC1CCC=CC1C#N
Rotational constants A, B, C (GHz): 2.18587, 1.5569, 1.12625
Dipole moment mu (Debye): 4.1023
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1163.1222
Zero-point vibrational energy (Hartree): 0.172613
Internal energy at 0 K (Hartree): -366.053549
Internal energy at 298.15 K (Hartree): -366.044946
Enthalpy at 298.15 K (Hartree): -366.044002
Free energy at 298.15 K (Hartree): -366.086662
Heat capacity at 298.15 K (cal/mol K): 32.955
Atomization energy at 0 K (kcal/mol): -2003.328130081
Atomization energy at 298.15 K (kcal/mol): -2015.7057451061
Atomization enthalpy at 298.15 K (kcal/mol): -2026.967649129
Atomization free energy at 298.15 K (kcal/mol): -1868.1143732881