Molecule SMILES: CC1=CCCCC=C1
Rotational constants A, B, C (GHz): 3.29738, 1.76181, 1.2218
Dipole moment mu (Debye): 0.4496
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1042.0654
Zero-point vibrational energy (Hartree): 0.178888
Internal energy at 0 K (Hartree): -311.893215
Internal energy at 298.15 K (Hartree): -311.88532
Enthalpy at 298.15 K (Hartree): -311.884376
Free energy at 298.15 K (Hartree): -311.925542
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1955.169324367
Atomization energy at 298.15 K (kcal/mol): -1967.991215764
Atomization enthalpy at 298.15 K (kcal/mol): -1979.253747296
Atomization free energy at 298.15 K (kcal/mol): -1822.2120899381