Molecule SMILES: C1CC2CCC1C=C2
Rotational constants A, B, C (GHz): 2.5677, 2.50546, 2.458
Dipole moment mu (Debye): 0.1606
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 779.2412
Zero-point vibrational energy (Hartree): 0.182253
Internal energy at 0 K (Hartree): -311.897592
Internal energy at 298.15 K (Hartree): -311.891276
Enthalpy at 298.15 K (Hartree): -311.890332
Free energy at 298.15 K (Hartree): -311.927571
Heat capacity at 298.15 K (cal/mol K): 26.783
Atomization energy at 0 K (kcal/mol): -1957.91593126
Atomization energy at 298.15 K (kcal/mol): -1971.7286593681
Atomization enthalpy at 298.15 K (kcal/mol): -1982.9911909
Atomization free energy at 298.15 K (kcal/mol): -1823.485305699