Molecule SMILES: CC1=CCC2CC3C2C13
Rotational constants A, B, C (GHz): 2.72436, 1.72485, 1.31744
Dipole moment mu (Debye): 0.3547
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1055.7483
Zero-point vibrational energy (Hartree): 0.1852
Internal energy at 0 K (Hartree): -349.950416
Internal energy at 298.15 K (Hartree): -349.942941
Enthalpy at 298.15 K (Hartree): -349.941997
Free energy at 298.15 K (Hartree): -349.981864
Heat capacity at 298.15 K (cal/mol K): 31.061
Atomization energy at 0 K (kcal/mol): -2087.2154157281
Atomization energy at 298.15 K (kcal/mol): -2101.1900411581
Atomization enthalpy at 298.15 K (kcal/mol): -2113.044941186
Atomization free energy at 298.15 K (kcal/mol): -1944.579482483