Molecule SMILES: CC12CCC=C3CC1C23
Rotational constants A, B, C (GHz): 2.44043, 2.05394, 1.33495
Dipole moment mu (Debye): 0.7843
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1021.6704
Zero-point vibrational energy (Hartree): 0.184216
Internal energy at 0 K (Hartree): -349.898079
Internal energy at 298.15 K (Hartree): -349.890585
Enthalpy at 298.15 K (Hartree): -349.889641
Free energy at 298.15 K (Hartree): -349.929269
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -2054.373477195
Atomization energy at 298.15 K (kcal/mol): -2068.3361799541
Atomization enthalpy at 298.15 K (kcal/mol): -2080.191079982
Atomization free energy at 298.15 K (kcal/mol): -1911.575646628