Molecule SMILES: C1C23CCC12CC=CC3
Rotational constants A, B, C (GHz): 2.8423, 1.71816, 1.36951
Dipole moment mu (Debye): 0.3142
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1027.9939
Zero-point vibrational energy (Hartree): 0.18544
Internal energy at 0 K (Hartree): -349.945216
Internal energy at 298.15 K (Hartree): -349.937873
Enthalpy at 298.15 K (Hartree): -349.936929
Free energy at 298.15 K (Hartree): -349.97653
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -2083.9523689281
Atomization energy at 298.15 K (kcal/mol): -2098.0098255461
Atomization enthalpy at 298.15 K (kcal/mol): -2109.864725574
Atomization free energy at 298.15 K (kcal/mol): -1941.2323494771