Molecule SMILES: CC12C3CC1C=CC23
Rotational constants A, B, C (GHz): 3.27396, 2.31605, 2.08976
Dipole moment mu (Debye): 0.5465
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 776.6948
Zero-point vibrational energy (Hartree): 0.15563
Internal energy at 0 K (Hartree): -310.646914
Internal energy at 298.15 K (Hartree): -310.640405
Enthalpy at 298.15 K (Hartree): -310.639461
Free energy at 298.15 K (Hartree): -310.67701
Heat capacity at 298.15 K (cal/mol K): 26.933
Atomization energy at 0 K (kcal/mol): -1800.955850072
Atomization energy at 298.15 K (kcal/mol): -1812.870363455
Atomization enthalpy at 298.15 K (kcal/mol): -1822.946902977
Atomization free energy at 298.15 K (kcal/mol): -1679.969604836