Molecule SMILES: CC1CC2C=CCC12
Rotational constants A, B, C (GHz): 3.13005, 2.11363, 1.6955
Dipole moment mu (Debye): 0.1946
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 874.1858
Zero-point vibrational energy (Hartree): 0.179268
Internal energy at 0 K (Hartree): -311.8752
Internal energy at 298.15 K (Hartree): -311.868015
Enthalpy at 298.15 K (Hartree): -311.867071
Free energy at 298.15 K (Hartree): -311.90655
Heat capacity at 298.15 K (cal/mol K): 28.759
Atomization energy at 0 K (kcal/mol): -1943.864749732
Atomization energy at 298.15 K (kcal/mol): -1957.1321725191
Atomization enthalpy at 298.15 K (kcal/mol): -1968.394704051
Atomization free energy at 298.15 K (kcal/mol): -1810.29443901