Molecule SMILES: CCCC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.12467, 0.97271, 0.93184
Dipole moment mu (Debye): 0.1793
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1435.3254
Zero-point vibrational energy (Hartree): 0.206928
Internal energy at 0 K (Hartree): -351.160315
Internal energy at 298.15 K (Hartree): -351.151361
Enthalpy at 298.15 K (Hartree): -351.150416
Free energy at 298.15 K (Hartree): -351.194457
Heat capacity at 298.15 K (cal/mol K): 34.608
Atomization energy at 0 K (kcal/mol): -2218.5863074051
Atomization energy at 298.15 K (kcal/mol): -2233.4099525121
Atomization enthalpy at 298.15 K (kcal/mol): -2246.450217041
Atomization free energy at 298.15 K (kcal/mol): -2064.2699216341