Molecule SMILES: CC1C2C=CC1C2(C)C
Rotational constants A, B, C (GHz): 2.69037, 1.58418, 1.26012
Dipole moment mu (Debye): 0.2109
Isotropic polarizability alpha (Bohr^3): 90.19
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1129.4381
Zero-point vibrational energy (Hartree): 0.205403
Internal energy at 0 K (Hartree): -351.126184
Internal energy at 298.15 K (Hartree): -351.117237
Enthalpy at 298.15 K (Hartree): -351.116293
Free energy at 298.15 K (Hartree): -351.158816
Heat capacity at 298.15 K (cal/mol K): 36.341
Atomization energy at 0 K (kcal/mol): -2197.1687977261
Atomization energy at 298.15 K (kcal/mol): -2211.9968353961
Atomization enthalpy at 298.15 K (kcal/mol): -2225.037727434
Atomization free energy at 298.15 K (kcal/mol): -2041.9048733651