Molecule SMILES: CCC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.6048, 1.58742, 1.50499
Dipole moment mu (Debye): 0.1944
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 973.5369
Zero-point vibrational energy (Hartree): 0.178604
Internal energy at 0 K (Hartree): -311.871717
Internal energy at 298.15 K (Hartree): -311.864125
Enthalpy at 298.15 K (Hartree): -311.86318
Free energy at 298.15 K (Hartree): -311.903602
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1941.679135885
Atomization energy at 298.15 K (kcal/mol): -1954.6911625091
Atomization enthalpy at 298.15 K (kcal/mol): -1965.953066532
Atomization free energy at 298.15 K (kcal/mol): -1808.444542478