Molecule SMILES: C1CC12CC=CC23CC3
Rotational constants A, B, C (GHz): 2.14711, 1.99827, 1.26584
Dipole moment mu (Debye): 0.0777
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1072.5775
Zero-point vibrational energy (Hartree): 0.183586
Internal energy at 0 K (Hartree): -349.93955
Internal energy at 298.15 K (Hartree): -349.931638
Enthalpy at 298.15 K (Hartree): -349.930693
Free energy at 298.15 K (Hartree): -349.971671
Heat capacity at 298.15 K (cal/mol K): 32.6
Atomization energy at 0 K (kcal/mol): -2080.396902934
Atomization energy at 298.15 K (kcal/mol): -2094.0973069311
Atomization enthalpy at 298.15 K (kcal/mol): -2105.95157945
Atomization free energy at 298.15 K (kcal/mol): -1938.1832832461