Molecule SMILES: CC1CC23CC12C=CC3
Rotational constants A, B, C (GHz): 3.29071, 1.4609, 1.31204
Dipole moment mu (Debye): 0.296
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1078.4269
Zero-point vibrational energy (Hartree): 0.184181
Internal energy at 0 K (Hartree): -349.929424
Internal energy at 298.15 K (Hartree): -349.921694
Enthalpy at 298.15 K (Hartree): -349.92075
Free energy at 298.15 K (Hartree): -349.961031
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -2074.0427468
Atomization energy at 298.15 K (kcal/mol): -2087.8573574351
Atomization enthalpy at 298.15 K (kcal/mol): -2099.712257463
Atomization free energy at 298.15 K (kcal/mol): -1931.5065874861