Molecule SMILES: C1CC2CCC1CC=C2
Rotational constants A, B, C (GHz): 2.03242, 1.94099, 1.67327
Dipole moment mu (Debye): 0.2634
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1016.2881
Zero-point vibrational energy (Hartree): 0.211171
Internal energy at 0 K (Hartree): -351.185976
Internal energy at 298.15 K (Hartree): -351.178426
Enthalpy at 298.15 K (Hartree): -351.177482
Free energy at 298.15 K (Hartree): -351.217632
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -2234.688815854
Atomization energy at 298.15 K (kcal/mol): -2250.3934835971
Atomization enthalpy at 298.15 K (kcal/mol): -2263.434375635
Atomization free energy at 298.15 K (kcal/mol): -2078.812442709