Molecule SMILES: C1C2CC=C3CC=C1C23
Rotational constants A, B, C (GHz): 2.78361, 2.14997, 1.48285
Dipole moment mu (Debye): 0.584
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 923.2678
Zero-point vibrational energy (Hartree): 0.162333
Internal energy at 0 K (Hartree): -348.7139
Internal energy at 298.15 K (Hartree): -348.707364
Enthalpy at 298.15 K (Hartree): -348.70642
Free energy at 298.15 K (Hartree): -348.744297
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1939.1421169981
Atomization energy at 298.15 K (kcal/mol): -1951.9288678911
Atomization enthalpy at 298.15 K (kcal/mol): -1962.597775909
Atomization free energy at 298.15 K (kcal/mol): -1809.2176335661