Molecule SMILES: C1C2CC3=CC1C1C2C31
Rotational constants A, B, C (GHz): 2.56467, 2.44459, 2.30145
Dipole moment mu (Debye): 1.3429
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 786.9379
Zero-point vibrational energy (Hartree): 0.163697
Internal energy at 0 K (Hartree): -348.69533
Internal energy at 298.15 K (Hartree): -348.689804
Enthalpy at 298.15 K (Hartree): -348.688859
Free energy at 298.15 K (Hartree): -348.724613
Heat capacity at 298.15 K (cal/mol K): 25.833
Atomization energy at 0 K (kcal/mol): -1927.4892748681
Atomization energy at 298.15 K (kcal/mol): -1940.9098098511
Atomization enthalpy at 298.15 K (kcal/mol): -1951.57809036
Atomization free energy at 298.15 K (kcal/mol): -1796.86574641