Molecule SMILES: CCC1=CC2(C)NC2C1
Rotational constants A, B, C (GHz): 3.63509, 1.01261, 0.91485
Dipole moment mu (Debye): 1.4376
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1405.7841
Zero-point vibrational energy (Hartree): 0.194405
Internal energy at 0 K (Hartree): -367.211348
Internal energy at 298.15 K (Hartree): -367.202181
Enthalpy at 298.15 K (Hartree): -367.201237
Free energy at 298.15 K (Hartree): -367.245197
Heat capacity at 298.15 K (cal/mol K): 35.374
Atomization energy at 0 K (kcal/mol): -2102.005802858
Atomization energy at 298.15 K (kcal/mol): -2115.8066082951
Atomization enthalpy at 298.15 K (kcal/mol): -2128.254504328
Atomization free energy at 298.15 K (kcal/mol): -1953.8829309171