Molecule SMILES: CCC1CCC(C)=C1
Rotational constants A, B, C (GHz): 3.84248, 1.2456, 0.9973
Dipole moment mu (Debye): 0.2557
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1262.3708
Zero-point vibrational energy (Hartree): 0.20051
Internal energy at 0 K (Hartree): -313.100727
Internal energy at 298.15 K (Hartree): -313.091777
Enthalpy at 298.15 K (Hartree): -313.090833
Free energy at 298.15 K (Hartree): -313.1342
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -2085.042352061
Atomization energy at 298.15 K (kcal/mol): -2098.979326951
Atomization enthalpy at 298.15 K (kcal/mol): -2111.427850493
Atomization free energy at 298.15 K (kcal/mol): -1939.4332811741