Molecule SMILES: CC1=CC=CCCC1
Rotational constants A, B, C (GHz): 3.38588, 1.74009, 1.21284
Dipole moment mu (Debye): 0.7373
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1041.5598
Zero-point vibrational energy (Hartree): 0.178954
Internal energy at 0 K (Hartree): -311.894944
Internal energy at 298.15 K (Hartree): -311.887066
Enthalpy at 298.15 K (Hartree): -311.886122
Free energy at 298.15 K (Hartree): -311.927382
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1956.254287428
Atomization energy at 298.15 K (kcal/mol): -1969.0868464781
Atomization enthalpy at 298.15 K (kcal/mol): -1980.34937801
Atomization free energy at 298.15 K (kcal/mol): -1823.3667064981