Molecule SMILES: C1CC2CC=CCC12
Rotational constants A, B, C (GHz): 3.06, 2.26669, 1.69822
Dipole moment mu (Debye): 0.2979
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 859.6877
Zero-point vibrational energy (Hartree): 0.180235
Internal energy at 0 K (Hartree): -311.875439
Internal energy at 298.15 K (Hartree): -311.868467
Enthalpy at 298.15 K (Hartree): -311.867522
Free energy at 298.15 K (Hartree): -311.906717
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1944.014724383
Atomization energy at 298.15 K (kcal/mol): -1957.4158065871
Atomization enthalpy at 298.15 K (kcal/mol): -1968.67771061
Atomization free energy at 298.15 K (kcal/mol): -1810.3992330131