Molecule SMILES: CC1C=C(C)C2CC1C2
Rotational constants A, B, C (GHz): 2.38428, 1.60197, 1.18596
Dipole moment mu (Debye): 0.2177
Isotropic polarizability alpha (Bohr^3): 91.48
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1174.4094
Zero-point vibrational energy (Hartree): 0.207602
Internal energy at 0 K (Hartree): -351.166688
Internal energy at 298.15 K (Hartree): -351.158267
Enthalpy at 298.15 K (Hartree): -351.157323
Free energy at 298.15 K (Hartree): -351.199045
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -2222.5854222621
Atomization energy at 298.15 K (kcal/mol): -2237.7435296661
Atomization enthalpy at 298.15 K (kcal/mol): -2250.784421704
Atomization free energy at 298.15 K (kcal/mol): -2067.1489329261