Molecule SMILES: CCC1=C(C)C(C)CC1
Rotational constants A, B, C (GHz): 2.63133, 1.13552, 0.85914
Dipole moment mu (Debye): 0.1781
Isotropic polarizability alpha (Bohr^3): 96.94
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1481.2357
Zero-point vibrational energy (Hartree): 0.228585
Internal energy at 0 K (Hartree): -352.39349
Internal energy at 298.15 K (Hartree): -352.38305
Enthalpy at 298.15 K (Hartree): -352.382105
Free energy at 298.15 K (Hartree): -352.428869
Heat capacity at 298.15 K (cal/mol K): 39.148
Atomization energy at 0 K (kcal/mol): -2364.563098566
Atomization energy at 298.15 K (kcal/mol): -2380.2313707871
Atomization enthalpy at 298.15 K (kcal/mol): -2394.457627326
Atomization free energy at 298.15 K (kcal/mol): -2197.6519796561