Molecule SMILES: C1CC=CC2(C1)CCC2
Rotational constants A, B, C (GHz): 3.32199, 1.2377, 1.08984
Dipole moment mu (Debye): 0.2397
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1231.5828
Zero-point vibrational energy (Hartree): 0.208571
Internal energy at 0 K (Hartree): -351.168528
Internal energy at 298.15 K (Hartree): -351.160377
Enthalpy at 298.15 K (Hartree): -351.159432
Free energy at 298.15 K (Hartree): -351.200999
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -2223.740038822
Atomization energy at 298.15 K (kcal/mol): -2239.0675736561
Atomization enthalpy at 298.15 K (kcal/mol): -2252.107838185
Atomization free energy at 298.15 K (kcal/mol): -2068.3750855121