Molecule SMILES: CCc1cc(n(n1)C)C
Rotational constants A, B, C (GHz): 3.301, 1.04976, 0.85699
Dipole moment mu (Debye): 2.3468
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1442.9534
Zero-point vibrational energy (Hartree): 0.182255
Internal energy at 0 K (Hartree): -383.313037
Internal energy at 298.15 K (Hartree): -383.302881
Enthalpy at 298.15 K (Hartree): -383.301937
Free energy at 298.15 K (Hartree): -383.349548
Heat capacity at 298.15 K (cal/mol K): 35.663
Atomization energy at 0 K (kcal/mol): -2017.212394215
Atomization energy at 298.15 K (kcal/mol): -2029.503412998
Atomization enthalpy at 298.15 K (kcal/mol): -2041.358313026
Atomization free energy at 298.15 K (kcal/mol): -1877.1373251991