Molecule SMILES: CCCc1cc(n[nH]1)C
Rotational constants A, B, C (GHz): 5.21139, 0.73832, 0.69036
Dipole moment mu (Debye): 2.4242
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1727.7088
Zero-point vibrational energy (Hartree): 0.183199
Internal energy at 0 K (Hartree): -383.313965
Internal energy at 298.15 K (Hartree): -383.304155
Enthalpy at 298.15 K (Hartree): -383.303211
Free energy at 298.15 K (Hartree): -383.349823
Heat capacity at 298.15 K (cal/mol K): 35.183
Atomization energy at 0 K (kcal/mol): -2017.7947225671
Atomization energy at 298.15 K (kcal/mol): -2030.3028594641
Atomization enthalpy at 298.15 K (kcal/mol): -2042.157759492
Atomization free energy at 298.15 K (kcal/mol): -1877.3098901741