Molecule SMILES: C1C2CC3CC=CC2C13
Rotational constants A, B, C (GHz): 3.03737, 1.83473, 1.57077
Dipole moment mu (Debye): 0.1464
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 947.6805
Zero-point vibrational energy (Hartree): 0.187881
Internal energy at 0 K (Hartree): -349.96553
Internal energy at 298.15 K (Hartree): -349.959169
Enthalpy at 298.15 K (Hartree): -349.958225
Free energy at 298.15 K (Hartree): -349.99571
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -2096.699586754
Atomization energy at 298.15 K (kcal/mol): -2111.3732572101
Atomization enthalpy at 298.15 K (kcal/mol): -2123.228157238
Atomization free energy at 298.15 K (kcal/mol): -1953.267972097