Molecule SMILES: C1CN1C12CC1C=CC2
Rotational constants A, B, C (GHz): 3.37562, 1.37342, 1.23684
Dipole moment mu (Debye): 0.9595
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1091.8898
Zero-point vibrational energy (Hartree): 0.172155
Internal energy at 0 K (Hartree): -365.972117
Internal energy at 298.15 K (Hartree): -365.964455
Enthalpy at 298.15 K (Hartree): -365.963511
Free energy at 298.15 K (Hartree): -366.004123
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1952.228817193
Atomization energy at 298.15 K (kcal/mol): -1965.196918187
Atomization enthalpy at 298.15 K (kcal/mol): -1976.45882221
Atomization free energy at 298.15 K (kcal/mol): -1816.320407937