Molecule SMILES: CCC1=C(C)C2CC1C2
Rotational constants A, B, C (GHz): 2.2699, 1.45974, 1.09243
Dipole moment mu (Debye): 0.1627
Isotropic polarizability alpha (Bohr^3): 92.81
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1255.3709
Zero-point vibrational energy (Hartree): 0.206546
Internal energy at 0 K (Hartree): -351.140838
Internal energy at 298.15 K (Hartree): -351.131829
Enthalpy at 298.15 K (Hartree): -351.130884
Free energy at 298.15 K (Hartree): -351.174518
Heat capacity at 298.15 K (cal/mol K): 34.981
Atomization energy at 0 K (kcal/mol): -2206.364314612
Atomization energy at 298.15 K (kcal/mol): -2221.1534467241
Atomization enthalpy at 298.15 K (kcal/mol): -2234.193711253
Atomization free energy at 298.15 K (kcal/mol): -2051.758019683