Molecule SMILES: CC1CCC=CC(C)C1
Rotational constants A, B, C (GHz): 2.01717, 1.42994, 0.8993
Dipole moment mu (Debye): 0.2678
Isotropic polarizability alpha (Bohr^3): 94.61
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1404.38
Zero-point vibrational energy (Hartree): 0.230088
Internal energy at 0 K (Hartree): -352.381272
Internal energy at 298.15 K (Hartree): -352.371688
Enthalpy at 298.15 K (Hartree): -352.370744
Free energy at 298.15 K (Hartree): -352.415256
Heat capacity at 298.15 K (cal/mol K): 37.697
Atomization energy at 0 K (kcal/mol): -2356.8961936041
Atomization energy at 298.15 K (kcal/mol): -2373.1016135291
Atomization enthalpy at 298.15 K (kcal/mol): -2387.328497577
Atomization free energy at 298.15 K (kcal/mol): -2189.1096996391