Molecule SMILES: C1C2C3CC1C=CC23
Rotational constants A, B, C (GHz): 3.06813, 2.87301, 2.40187
Dipole moment mu (Debye): 0.4667
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 706.2088
Zero-point vibrational energy (Hartree): 0.158692
Internal energy at 0 K (Hartree): -310.689076
Internal energy at 298.15 K (Hartree): -310.683571
Enthalpy at 298.15 K (Hartree): -310.682627
Free energy at 298.15 K (Hartree): -310.718119
Heat capacity at 298.15 K (cal/mol K): 24.415
Atomization energy at 0 K (kcal/mol): -1827.41288453
Atomization energy at 298.15 K (kcal/mol): -1839.957416949
Atomization enthalpy at 298.15 K (kcal/mol): -1850.033956471
Atomization free energy at 298.15 K (kcal/mol): -1705.765872317