Molecule SMILES: CC1=CCC2C3CC12C3
Rotational constants A, B, C (GHz): 2.70527, 1.71125, 1.28406
Dipole moment mu (Debye): 0.3183
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1068.9468
Zero-point vibrational energy (Hartree): 0.184692
Internal energy at 0 K (Hartree): -349.896075
Internal energy at 298.15 K (Hartree): -349.888648
Enthalpy at 298.15 K (Hartree): -349.887704
Free energy at 298.15 K (Hartree): -349.927456
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -2053.115949159
Atomization energy at 298.15 K (kcal/mol): -2067.1206950211
Atomization enthalpy at 298.15 K (kcal/mol): -2078.975595049
Atomization free energy at 298.15 K (kcal/mol): -1910.4379728111