Molecule SMILES: Cc1c2c(on1)CCC2
Rotational constants A, B, C (GHz): 3.1321, 1.49113, 1.0391
Dipole moment mu (Debye): 3.4158
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1147.3394
Zero-point vibrational energy (Hartree): 0.14971
Internal energy at 0 K (Hartree): -401.963904
Internal energy at 298.15 K (Hartree): -401.956132
Enthalpy at 298.15 K (Hartree): -401.955188
Free energy at 298.15 K (Hartree): -401.996319
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1810.741852927
Atomization energy at 298.15 K (kcal/mol): -1821.863194934
Atomization enthalpy at 298.15 K (kcal/mol): -1831.939106947
Atomization free energy at 298.15 K (kcal/mol): -1688.205032952