Molecule SMILES: CN1CC1C#CC1CC1
Rotational constants A, B, C (GHz): 4.21394, 0.7005, 0.66202
Dipole moment mu (Debye): 1.7323
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1769.3459
Zero-point vibrational energy (Hartree): 0.170081
Internal energy at 0 K (Hartree): -365.939385
Internal energy at 298.15 K (Hartree): -365.92986
Enthalpy at 298.15 K (Hartree): -365.928916
Free energy at 298.15 K (Hartree): -365.97555
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -1931.689192605
Atomization energy at 298.15 K (kcal/mol): -1943.4882443321
Atomization enthalpy at 298.15 K (kcal/mol): -1954.750148355
Atomization free energy at 298.15 K (kcal/mol): -1798.39059328