Molecule SMILES: CC1=C(CCCC1)C#N
Rotational constants A, B, C (GHz): 2.52945, 1.37624, 0.93077
Dipole moment mu (Debye): 4.669
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1271.1689
Zero-point vibrational energy (Hartree): 0.172512
Internal energy at 0 K (Hartree): -366.068398
Internal energy at 298.15 K (Hartree): -366.0596
Enthalpy at 298.15 K (Hartree): -366.058656
Free energy at 298.15 K (Hartree): -366.101766
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -2012.6460112221
Atomization energy at 298.15 K (kcal/mol): -2024.9012619921
Atomization enthalpy at 298.15 K (kcal/mol): -2036.163166015
Atomization free energy at 298.15 K (kcal/mol): -1877.5922692241