Molecule SMILES: CCc1cc(n(c1)C)C
Rotational constants A, B, C (GHz): 3.29019, 1.01071, 0.82815
Dipole moment mu (Debye): 2.0179
Isotropic polarizability alpha (Bohr^3): 92.09
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1494.7805
Zero-point vibrational energy (Hartree): 0.193616
Internal energy at 0 K (Hartree): -367.263773
Internal energy at 298.15 K (Hartree): -367.25347
Enthalpy at 298.15 K (Hartree): -367.252526
Free energy at 298.15 K (Hartree): -367.299911
Heat capacity at 298.15 K (cal/mol K): 36.956
Atomization energy at 0 K (kcal/mol): -2134.902962183
Atomization energy at 298.15 K (kcal/mol): -2147.990917396
Atomization enthalpy at 298.15 K (kcal/mol): -2160.438813429
Atomization free energy at 298.15 K (kcal/mol): -1988.2164583431