Molecule SMILES: CCc1cc[nH]c1CC
Rotational constants A, B, C (GHz): 2.02252, 1.36808, 0.90334
Dipole moment mu (Debye): 1.7709
Isotropic polarizability alpha (Bohr^3): 90.49
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1391.12
Zero-point vibrational energy (Hartree): 0.194799
Internal energy at 0 K (Hartree): -367.265429
Internal energy at 298.15 K (Hartree): -367.255568
Enthalpy at 298.15 K (Hartree): -367.254624
Free energy at 298.15 K (Hartree): -367.301122
Heat capacity at 298.15 K (cal/mol K): 36.419
Atomization energy at 0 K (kcal/mol): -2135.942117087
Atomization energy at 298.15 K (kcal/mol): -2149.3074312781
Atomization enthalpy at 298.15 K (kcal/mol): -2161.755327311
Atomization free energy at 298.15 K (kcal/mol): -1988.9763717421