Molecule SMILES: C1C2CC3CC12CC=C3
Rotational constants A, B, C (GHz): 2.56172, 2.07822, 1.56132
Dipole moment mu (Debye): 0.1006
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 947.4684
Zero-point vibrational energy (Hartree): 0.18685
Internal energy at 0 K (Hartree): -349.951411
Internal energy at 298.15 K (Hartree): -349.944737
Enthalpy at 298.15 K (Hartree): -349.943793
Free energy at 298.15 K (Hartree): -349.981786
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -2087.8397871831
Atomization energy at 298.15 K (kcal/mol): -2102.3170473221
Atomization enthalpy at 298.15 K (kcal/mol): -2114.17194735
Atomization free energy at 298.15 K (kcal/mol): -1944.5305367811