Molecule SMILES: CC1C=C(C)C2CC12C
Rotational constants A, B, C (GHz): 2.41004, 1.44764, 1.10025
Dipole moment mu (Debye): 0.2567
Isotropic polarizability alpha (Bohr^3): 91.97
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1245.4822
Zero-point vibrational energy (Hartree): 0.2051
Internal energy at 0 K (Hartree): -351.172774
Internal energy at 298.15 K (Hartree): -351.163297
Enthalpy at 298.15 K (Hartree): -351.162353
Free energy at 298.15 K (Hartree): -351.206218
Heat capacity at 298.15 K (cal/mol K): 36.998
Atomization energy at 0 K (kcal/mol): -2226.404442036
Atomization energy at 298.15 K (kcal/mol): -2240.8998999361
Atomization enthalpy at 298.15 K (kcal/mol): -2253.940791974
Atomization free energy at 298.15 K (kcal/mol): -2071.650054983