Molecule SMILES: c1cc(cnc1)C2CC2
Rotational constants A, B, C (GHz): 4.32504, 1.11957, 0.95654
Dipole moment mu (Debye): 2.4081
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1241.1231
Zero-point vibrational energy (Hartree): 0.150873
Internal energy at 0 K (Hartree): -364.859521
Internal energy at 298.15 K (Hartree): -364.852191
Enthalpy at 298.15 K (Hartree): -364.851247
Free energy at 298.15 K (Hartree): -364.891771
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1881.916433743
Atomization energy at 298.15 K (kcal/mol): -1893.3157622371
Atomization enthalpy at 298.15 K (kcal/mol): -1903.39167425
Atomization free energy at 298.15 K (kcal/mol): -1759.5320984551