Molecule SMILES: CC1C2(C)CC1(C)C=C2
Rotational constants A, B, C (GHz): 2.34534, 1.71791, 1.25559
Dipole moment mu (Debye): 0.2553
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1132.4474
Zero-point vibrational energy (Hartree): 0.20479
Internal energy at 0 K (Hartree): -351.138143
Internal energy at 298.15 K (Hartree): -351.128994
Enthalpy at 298.15 K (Hartree): -351.128049
Free energy at 298.15 K (Hartree): -351.170841
Heat capacity at 298.15 K (cal/mol K): 37.025
Atomization energy at 0 K (kcal/mol): -2204.6731778571
Atomization energy at 298.15 K (kcal/mol): -2219.3744587091
Atomization enthalpy at 298.15 K (kcal/mol): -2232.414723238
Atomization free energy at 298.15 K (kcal/mol): -2049.4506690901